Nicholas Sauter Publications

• Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates.
  Aleksich M, Cho Y, Paley DW, Willson MC, Nyiera HN, Kotei PA, Oklejas V, Mittan‐Moreau DW, Schriber EA, Christensen K, Inoue I, Owada S, Tono K, Sugahara M, Inaba‐Inoue S, Vakili M, Milne CJ, DallAntonia F, Khakhulin D, Ardana‐Lamas F, Lima F, Valerio J, Han H, Gallo T, Yousef H, Turkot O, Macias IJB, Kluyver T, Schmidt P, Gelisio L, Round AR, Jiang Y, Vinci D, Uemura Y, Kloos M, Mancuso AP, Warren M, Sauter NK, Zhao J, Smidt T, Kulik HJ, Sharifzadeh S, Brewster AS, Hohman JN.
  Advanced Functional Materials (Dec 2024)
• ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science.
  Blaschke JP, Bolotovsky R, Brewster AS, Donatelli J, DuJardin A, Feng W, Ganapati V, Kroeger W, Mendez D, McCorquodale P, Mirchandaney S, O'Grady CP, Paley DW, Perazzo A, Poitevin FP, Poon BK, Ramakrishnaiah VB, Sauter NK, Shah N, Slaughter E, Sweeney C, Tchoń D, Uervirojnangkoorn M, Wittwer F, Wall ME, Yoon CH, Young ID.
  Frontiers in High Performance Computing 2 (3 Oct 2024)
• Laue-DIALS: Open-source software for polychromatic x-ray diffraction data.
  Hewitt RA, Dalton KM, Mendez DA, Wang HK, Klureza MA, Brookner DE, Greisman JB, McDonagh D, Šrajer V, Sauter NK, Brewster AS, Hekstra DR.
  Struct Dyn 11, 054701. (1 Sep 2024): [PMID:39386198] [Free PMC reprint: PMC11462730]
• Laue-DIALS: open-source software for polychromatic X-ray diffraction data.
  Hewitt RA, Dalton KM, Mendez D, Wang HK, Klureza MA, Brookner DE, Greisman JB, McDonagh D, Šrajer V, Sauter NK, Brewster AS, Hekstra DR.
  bioRxiv (23 Jul 2024): [PMID:39091818] [Free PMC reprint: PMC11291052]
• 3D Nanocrystallography and the Imperfect Molecular Lattice.
  Vlahakis N, Holton J, Sauter NK, Ercius P, Brewster AS, Rodriguez JA.
  Annual Review of Physical Chemistry 75 , 483-508. (28 Jun 2024)
• Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography.
  Smith N, Dasgupta M, Wych DC, Dolamore C, Sierra RG, Lisova S, Marchany-Rivera D, Cohen AE, Boutet S, Hunter MS, Kupitz C, Poitevin F, Moss FR, Mittan-Moreau DW, Brewster AS, Sauter NK, Young ID, Wolff AM, Tiwari VK, Kumar N, Berkowitz DB, Hadt RG, Thompson MC, Follmer AH, Wall ME, Wilson MA.
  Sci Adv 10, eadk7201. (29 Mar 2024): [PMID:38536910] [Free PMC reprint: PMC10971408]
• Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis.
  Blaschke JP, Brewster AS, Paley DW, Mendez D, Bhowmick A, Sauter NK, Kröger W, Shankar M, Enders B, Bard D.
  Concurrency and Computation: Practice and Experience 36 (13 Feb 2024)

• Engineering Supramolecular Hybrid Architectures with Directional Organofluorine Bonds.
  Kotei PA, Paley DW, Oklejas V, Mittan-Moreau DW, Schriber EA, Aleksich M, Willson MC, Inoue I, Owada S, Tono K, Sugahara M, Inaba-Inoue S, Aquila A, Poitevin F, Blaschke JP, Lisova S, Hunter MS, Sierra RG, Gascón JA, Sauter NK, Brewster AS, Hohman JN.
  Small Science 4 (13 Dec 2023)
• In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
  Nguyen RC, Davis I, Dasgupta M, Wang Y, Simon PS, Butryn A, Makita H, Bogacz I, Dornevil K, Aller P, Bhowmick A, Chatterjee R, Kim IS, Zhou T, Mendez D, Paley DW, Fuller F, Alonso Mori R, Batyuk A, Sauter NK, Brewster AS, Orville AM, Yachandra VK, Yano J, Kern JF, Liu A.
  J Am Chem Soc 145, 25120-25133. (22 Nov 2023): [PMID:37939223] [Free PMC reprint: PMC10799213]
• Accelerating x‐ray tracing for exascale systems using Kokkos.
  Wittwer F, Sauter NK, Mendez D, Poon BK, Brewster AS, Holton JM, Wall ME, Hart WE, Bard DJ, Blaschke JP.
  Concurrency and Computation: Practice and Experience 36 (2 Nov 2023)
• Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography.
  Bhowmick A, Simon PS, Bogacz I, Hussein R, Zhang M, Makita H, Ibrahim M, Chatterjee R, Doyle MD, Cheah MH, Chernev P, Fuller FD, Fransson T, Alonso-Mori R, Brewster AS, Sauter NK, Bergmann U, Dobbek H, Zouni A, Messinger J, Kern J, Yachandra VK, Yano J.
  IUCrJ 10, 642-655. (01 Nov 2023): [PMID:37870936] [Free PMC reprint: PMC10619448]
• Structure of a ribonucleotide reductase R2 protein radical.
  Lebrette H, Srinivas V, John J, Aurelius O, Kumar R, Lundin D, Brewster AS, Bhowmick A, Sirohiwal A, Kim IS, Gul S, Pham C, Sutherlin KD, Simon P, Butryn A, Aller P, Orville AM, Fuller FD, Alonso-Mori R, Batyuk A, Sauter NK, Yachandra VK, Yano J, Kaila VRI, Sjöberg BM, Kern J, Roos K, Högbom M.
  Science 382, 109-113. (06 Oct 2023): [PMID:37797025] [Free PMC reprint: PMC7615503] (SLAC Press release)
• Interpreting macromolecular diffraction through simulation.
  Young ID, Mendez D, Poon BK, Blaschke JP, Wittwer F, Wall ME, Sauter NK.
  Methods Enzymol 688, 195-222. (2023): [PMID:37748827]
• Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography.
  Wolff AM, Nango E, Young ID, Brewster AS, Kubo M, Nomura T, Sugahara M, Owada S, Barad BA, Ito K, Bhowmick A, Carbajo S, Hino T, Holton JM, Im D, O'Riordan LJ, Tanaka T, Tanaka R, Sierra RG, Yumoto F, Tono K, Iwata S, Sauter NK, Fraser JS, Thompson MC.
  Nat Chem 15, 1549-1558. (1 Nov 2023): [PMID:37723259] [Free PMC reprint: PMC10624634]
• Approximating lattice similarity.
  Andrews LC, Bernstein HJ, Sauter NK.
  Acta Crystallogr A Found Adv 79, 480-484. (01 Sep 2023): [PMID:37485824] [Free PMC reprint: PMC10483589]
• Changes in an Enzyme Ensemble During Catalysis Observed by High Resolution XFEL Crystallography.
  Smith N, Dasgupta M, Wych DC, Dolamore C, Sierra RG, Lisova S, Marchany-Rivera D, Cohen AE, Boutet S, Hunter MS, Kupitz C, Poitevin F, Moss FR, Brewster AS, Sauter NK, Young ID, Wolff AM, Tiwari VK, Kumar N, Berkowitz DB, Hadt RG, Thompson MC, Follmer AH, Wall ME, Wilson MA.
  bioRxiv (16 Aug 2023): [PMID:37645800] [Free PMC reprint: PMC10462001]
• XFEL Microcrystallography of Self-Assembling Silver n-Alkanethiolates.
  Aleksich M, Paley DW, Schriber EA, Linthicum W, Oklejas V, Mittan-Moreau DW, Kelly RP, Kotei PA, Ghodsi A, Sierra RG, Aquila A, Poitevin F, Blaschke JP, Vakili M, Milne CJ, Dall'Antonia F, Khakhulin D, Ardana-Lamas F, Lima F, Valerio J, Han H, Gallo T, Yousef H, Turkot O, Bermudez Macias IJ, Kluyver T, Schmidt P, Gelisio L, Round AR, Jiang Y, Vinci D, Uemura Y, Kloos M, Hunter M, Mancuso AP, Huey BD, Parent LR, Sauter NK, Brewster AS, Hohman JN.
  J Am Chem Soc 145, 17042-17055. (09 Aug 2023): [PMID:37524069] (EuXFEL Press release)
• Water Networks in Photosystem II Using Crystalline Molecular Dynamics Simulations and Room-Temperature XFEL Serial Crystallography.
  Doyle MD, Bhowmick A, Wych DC, Lassalle L, Simon PS, Holton J, Sauter NK, Yachandra VK, Kern JF, Yano J, Wall ME.
  J Am Chem Soc 145, 14621-14635. (12 Jul 2023): [PMID:37369071] [Free PMC reprint: PMC10347547]
• Self-Supervised Deep Learning for Model Correction in the Computational Crystallography Toolbox.
  Ganapati V, Tchoń D, Brewster AS, Sauter NK.
  ArXiv (04 Jul 2023): [PMID:37461412] [Free PMC reprint: PMC10350105]
• Structural evidence for intermediates during O₂ formation in photosystem II.
  Bhowmick A, Hussein R, Bogacz I, Simon PS, Ibrahim M, Chatterjee R, Doyle MD, Cheah MH, Fransson T, Chernev P, Kim IS, Makita H, Dasgupta M, Kaminsky CJ, Zhang M, Gätcke J, Haupt S, Nangca II, Keable SM, Aydin AO, Tono K, Owada S, Gee LB, Fuller FD, Batyuk A, Alonso-Mori R, Holton JM, Paley DW, Moriarty NW, Mamedov F, Adams PD, Brewster AS, Dobbek H, Sauter NK, Bergmann U, Zouni A, Messinger J, Kern J, Yano J, Yachandra VK.
  Nature 617, 629-636. (1 May 2023): [PMID:37138085] [Free PMC reprint: PMC10191843] (LBNL Press release) (SLAC Press release) (SharedIT https://rdcu.be/dbhn2)
• Capturing the sequence of events during the water oxidation reaction in photosynthesis using XFELs.
  Simon PS, Makita H, Bogacz I, Fuller F, Bhowmick A, Hussein R, Ibrahim M, Zhang M, Chatterjee R, Cheah MH, Chernev P, Doyle MD, Brewster AS, Alonso-Mori R, Sauter NK, Bergmann U, Dobbek H, Zouni A, Messinger J, Kern J, Yachandra VK, Yano J.
  FEBS Lett 597, 30-37. (1 Jan 2023): [PMID:36310373] [Free PMC reprint: PMC9839502]
• A machine learning pipeline for membrane segmentation of cryo-electron tomograms.
  Zhou L, Yang C, Gao W, Perciano T, Davies KM, Sauter NK.
  Journal of Computational Science 66, 101904 (2023). (LBNL Press release)

• Redox-controlled reorganization and flavin strain within the ribonucleotide reductase R2b-NrdI complex monitored by serial femtosecond crystallography.
  John J, Aurelius O, Srinivas V, Saura P, Kim IS, Bhowmick A, Simon PS, Dasgupta M, Pham C, Gul S, Sutherlin KD, Aller P, Butryn A, Orville AM, Cheah MH, Owada S, Tono K, Fuller FD, Batyuk A, Brewster AS, Sauter NK, Yachandra VK, Yano J, Kaila VRI, Kern J, Lebrette H, Högbom M.
  Elife 11, e79226. (09 Sep 2022): [PMID:36083619] [Free PMC reprint: PMC9462851]
• De novo determination of mosquitocidal Cry11Aa and Cry11Ba structures from naturally-occurring nanocrystals.
  Tetreau G, Sawaya MR, De Zitter E, Andreeva EA, Banneville AS, Schibrowsky NA, Coquelle N, Brewster AS, Grünbein ML, Kovacs GN, Hunter MS, Kloos M, Sierra RG, Schiro G, Qiao P, Stricker M, Bideshi D, Young ID, Zala N, Engilberge S, Gorel A, Signor L, Teulon JM, Hilpert M, Foucar L, Bielecki J, Bean R, de Wijn R, Sato T, Kirkwood H, Letrun R, Batyuk A, Snigireva I, Fenel D, Schubert R, Canfield EJ, Alba MM, Laporte F, Després L, Bacia M, Roux A, Chapelle C, Riobé F, Maury O, Ling WL, Boutet S, Mancuso A, Gutsche I, Girard E, Barends TRM, Pellequer JL, Park HW, Laganowsky AD, Rodriguez J, Burghammer M, Shoeman RL, Doak RB, Weik M, Sauter NK, Federici B, Cascio D, Schlichting I, Colletier JP.
  Nat Commun 13, 4376. (28 Jul 2022): [PMID:35902572] [Free PMC reprint: PMC9334358]
• XFEL serial crystallography reveals the room temperature structure of methyl-coenzyme M reductase.
  Ohmer CJ, Dasgupta M, Patwardhan A, Bogacz I, Kaminsky C, Doyle MD, Chen PY, Keable SM, Makita H, Simon PS, Massad R, Fransson T, Chatterjee R, Bhowmick A, Paley DW, Moriarty NW, Brewster AS, Gee LB, Alonso-Mori R, Moss F, Fuller FD, Batyuk A, Sauter NK, Bergmann U, Drennan CL, Yachandra VK, Yano J, Kern JF, Ragsdale SW.
  J Inorg Biochem 230, 111768. (1 May 2022): [PMID:35202981] [Free PMC reprint: PMC8930625]
• Chemical crystallography by serial femtosecond X-ray diffraction.
  Schriber EA, Paley DW, Bolotovsky R, Rosenberg DJ, Sierra RG, Aquila A, Mendez D, Poitevin F, Blaschke JP, Bhowmick A, Kelly RP, Hunter M, Hayes B, Popple DC, Yeung M, Pareja-Rivera C, Lisova S, Tono K, Sugahara M, Owada S, Kuykendall T, Yao K, Schuck PJ, Solis-Ibarra D, Sauter NK, Brewster AS, Hohman JN.
  Nature 601, 360-365. (1 Jan 2022): [PMID:35046599] [Free PMC reprint: PMC8770144] (LBNL Press release) (SLAC Press release) (SharedIT https://rdcu.be/cFi65)

• Structural dynamics in the water and proton channels of photosystem II during the S₂ to S₃ transition.
  Hussein R, Ibrahim M, Bhowmick A, Simon PS, Chatterjee R, Lassalle L, Doyle M, Bogacz I, Kim IS, Cheah MH, Gul S, de Lichtenberg C, Chernev P, Pham CC, Young ID, Carbajo S, Fuller FD, Alonso-Mori R, Batyuk A, Sutherlin KD, Brewster AS, Bolotovsky R, Mendez D, Holton JM, Moriarty NW, Adams PD, Bergmann U, Sauter NK, Dobbek H, Messinger J, Zouni A, Kern J, Yachandra VK, Yano J.
  Nat Commun 12, 6531. (11 Nov 2021): [PMID:34764256] [Free PMC reprint: PMC8585918] (LBNL Press release) (SLAC Press release)
• Room temperature XFEL crystallography reveals asymmetry in the vicinity of the two phylloquinones in photosystem I.
  Keable SM, Kölsch A, Simon PS, Dasgupta M, Chatterjee R, Subramanian SK, Hussein R, Ibrahim M, Kim IS, Bogacz I, Makita H, Pham CC, Fuller FD, Gul S, Paley D, Lassalle L, Sutherlin KD, Bhowmick A, Moriarty NW, Young ID, Blaschke JP, de Lichtenberg C, Chernev P, Cheah MH, Park S, Park G, Kim J, Lee SJ, Park J, Tono K, Owada S, Hunter MS, Batyuk A, Oggenfuss R, Sander M, Zerdane S, Ozerov D, Nass K, Lemke H, Mankowsky R, Brewster AS, Messinger J, Sauter NK, Yachandra VK, Yano J, Zouni A, Kern J.
  Sci Rep 11, 21787. (08 Nov 2021): [PMID:34750381] [Free PMC reprint: PMC8575901] (SharedIT https://rdcu.be/cA0uM)
• X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
  Rabe P, Kamps JJAG, Sutherlin KD, Linyard JDS, Aller P, Pham CC, Makita H, Clifton I, McDonough MA, Leissing TM, Shutin D, Lang PA, Butryn A, Brem J, Gul S, Fuller FD, Kim IS, Cheah MH, Fransson T, Bhowmick A, Young ID, O'Riordan L, Brewster AS, Pettinati I, Doyle M, Joti Y, Owada S, Tono K, Batyuk A, Hunter MS, Alonso-Mori R, Bergmann U, Owen RL, Sauter NK, Claridge TDW, Robinson CV, Yachandra VK, Yano J, Kern JF, Orville AM, Schofield CJ.
  Sci Adv 7, eabh0250. (1 Aug 2021): [PMID:34417180] [Free PMC reprint: PMC8378823] (LBNL Press release)
• An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
  Butryn A, Simon PS, Aller P, Hinchliffe P, Massad RN, Leen G, Tooke CL, Bogacz I, Kim IS, Bhowmick A, Brewster AS, Devenish NE, Brem J, Kamps JJAG, Lang PA, Rabe P, Axford D, Beale JH, Davy B, Ebrahim A, Orlans J, Storm SLS, Zhou T, Owada S, Tanaka R, Tono K, Evans G, Owen RL, Houle FA, Sauter NK, Schofield CJ, Spencer J, Yachandra VK, Yano J, Kern JF, Orville AM.
  Nat Commun 12, 4461. (22 Jul 2021): [PMID:34294694] [Free PMC reprint: PMC8298390] (LBNL Press release)
• Real-Time XFEL Data Analysis at SLAC and NERSC: a Trial Run of Nascent Exascale Experimental Data Analysis.
  Blaschke JP, Brewster AS, Paley DW, Mendez D, Bhowmick A, Sauter NK, Kröger W, Shankar M, Enders B, Bard D.
  ArXiv (01 Jan 2024): [PMID:34189183] [Free PMC reprint: PMC8240685]
• Reply to Wang et al.: Clear evidence of binding of Ox to the oxygen-evolving complex of photosystem II is best observed in the omit map.
  Ibrahim M, Moriarty NW, Kern J, Holton JM, Brewster AS, Bhowmick A, Bergmann U, Zouni A, Messinger J, Yachandra VK, Yano J, Dobbek H, Sauter NK, Adams PD.
  Proc Natl Acad Sci U S A 118, e2102342118. (15 Jun 2021): [PMID:34117122] [Free PMC reprint: PMC8214684]
• Challenges in solving structures from radiation-damaged tomograms of protein nanocrystals assessed by simulation.
  Peck A, Yao Q, Brewster AS, Zwart PH, Heumann JM, Sauter NK, Jensen GJ.
  Acta Crystallogr D Struct Biol 77, 572-586. (01 May 2021): [PMID:33950014] [Free PMC reprint: PMC8098477]

• Beyond integration: modeling every pixel to obtain better structure factors from stills.
  Mendez D, Bolotovsky R, Bhowmick A, Brewster AS, Kern J, Yano J, Holton JM, Sauter NK.
  IUCrJ 7, 1151-1167. (01 Nov 2020): [PMID:33209326] [Free PMC reprint: PMC7642780] (LBNL Press release) (Journal Commentary)
• High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States.
  Srinivas V, Banerjee R, Lebrette H, Jones JC, Aurelius O, Kim IS, Pham CC, Gul S, Sutherlin KD, Bhowmick A, John J, Bozkurt E, Fransson T, Aller P, Butryn A, Bogacz I, Simon P, Keable S, Britz A, Tono K, Kim KS, Park SY, Lee SJ, Park J, Alonso-Mori R, Fuller FD, Batyuk A, Brewster AS, Bergmann U, Sauter NK, Orville AM, Yachandra VK, Yano J, Lipscomb JD, Kern J, Högbom M.
  J Am Chem Soc 142, 14249-14266. (19 Aug 2020): [PMID:32683863] [Free PMC reprint: PMC7457426] (LBNL Press release)
• Untangling the sequence of events during the S₂ → S₃ transition in photosystem II and implications for the water oxidation mechanism.
  Ibrahim M, Fransson T, Chatterjee R, Cheah MH, Hussein R, Lassalle L, Sutherlin KD, Young ID, Fuller FD, Gul S, Kim IS, Simon PS, de Lichtenberg C, Chernev P, Bogacz I, Pham CC, Orville AM, Saichek N, Northen T, Batyuk A, Carbajo S, Alonso-Mori R, Tono K, Owada S, Bhowmick A, Bolotovsky R, Mendez D, Moriarty NW, Holton JM, Dobbek H, Brewster AS, Adams PD, Sauter NK, Bergmann U, Zouni A, Messinger J, Kern J, Yachandra VK, Yano J.
  Proc Natl Acad Sci U S A 117, 12624-12635. (09 Jun 2020): [PMID:32434915] [Free PMC reprint: PMC7293653] (LBNL Press release) (Daily Californian)
• Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases.
  Miller KR, Paretsky JD, Follmer AH, Heinisch T, Mittra K, Gul S, Kim IS, Fuller FD, Batyuk A, Sutherlin KD, Brewster AS, Bhowmick A, Sauter NK, Kern J, Yano J, Green MT, Ward TR, Borovik AS.
  Inorg Chem 59, 6000-6009. (04 May 2020): [PMID:32309932] [Free PMC reprint: PMC7219546]
• Transactions from the 69th Annual Meeting of the American Crystallographic Association: Data best practices-current state and future needs.
  Sauter NK, Rose JP, Bhat TN.
  Struct Dyn 7, 021301. (1 Mar 2020): [PMID:32232073] [Free PMC reprint: PMC7093206]
• Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals.
  Wolff AM, Young ID, Sierra RG, Brewster AS, Martynowycz MW, Nango E, Sugahara M, Nakane T, Ito K, Aquila A, Bhowmick A, Biel JT, Carbajo S, Cohen AE, Cortez S, Gonzalez A, Hino T, Im D, Koralek JD, Kubo M, Lazarou TS, Nomura T, Owada S, Samelson AJ, Tanaka T, Tanaka R, Thompson EM, van den Bedem H, Woldeyes RA, Yumoto F, Zhao W, Tono K, Boutet S, Iwata S, Gonen T, Sauter NK, Fraser JS, Thompson MC.
  IUCrJ 7, 306-323. (01 Mar 2020): [PMID:32148858] [Free PMC reprint: PMC7055375]
• Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
  Tetreau G, Banneville AS, Andreeva EA, Brewster AS, Hunter MS, Sierra RG, Teulon JM, Young ID, Burke N, Grünewald TA, Beaudouin J, Snigireva I, Fernandez-Luna MT, Burt A, Park HW, Signor L, Bafna JA, Sadir R, Fenel D, Boeri-Erba E, Bacia M, Zala N, Laporte F, Després L, Weik M, Boutet S, Rosenthal M, Coquelle N, Burghammer M, Cascio D, Sawaya MR, Winterhalter M, Gratton E, Gutsche I, Federici B, Pellequer JL, Sauter NK, Colletier JP.
  Nat Commun 11, 1153. (02 Mar 2020): [PMID:32123169] [Free PMC reprint: PMC7052140] (LBNL Press release)
• Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction.
  Sauter NK, Kern J, Yano J, Holton JM.
  Acta Crystallogr D Struct Biol 76, 176-192. (01 Feb 2020): [PMID:32038048] [Free PMC reprint: PMC7008510] (LBNL Press release)
• Best practices for high data-rate macromolecular crystallography (HDRMX).
  Bernstein HJ, Andrews LC, Diaz JA, Jakoncic J, Nguyen T, Sauter NK, Soares AS, Wei JY, Wlodek MR, Xerri MA.
  Struct Dyn 7, 014302. (1 Jan 2020): [PMID:31934601] [Free PMC reprint: PMC6952294]
• Converting three-space matrices to equivalent six-space matrices for Delone scalars in S⁶.
  Andrews LC, Bernstein HJ, Sauter NK.
  Acta Crystallogr A Found Adv 76, 79-83. (01 Jan 2020): [PMID:31908351] [Free PMC reprint: PMC7045903]
• Photoreversible interconversion of a phytochrome photosensory module in the crystalline state.
  Burgie ES, Clinger JA, Miller MD, Brewster AS, Aller P, Butryn A, Fuller FD, Gul S, Young ID, Pham CC, Kim IS, Bhowmick A, O'Riordan LJ, Sutherlin KD, Heinemann JV, Batyuk A, Alonso-Mori R, Hunter MS, Koglin JE, Yano J, Yachandra VK, Sauter NK, Cohen AE, Kern J, Orville AM, Phillips GN, Vierstra RD.
  Proc Natl Acad Sci U S A 117, 300-307. (07 Jan 2020): [PMID:31852825] [Free PMC reprint: PMC6955287]

• Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
  Dasgupta M, Budday D, de Oliveira SHP, Madzelan P, Marchany-Rivera D, Seravalli J, Hayes B, Sierra RG, Boutet S, Hunter MS, Alonso-Mori R, Batyuk A, Wierman J, Lyubimov A, Brewster AS, Sauter NK, Applegate GA, Tiwari VK, Berkowitz DB, Thompson MC, Cohen AE, Fraser JS, Wall ME, van den Bedem H, Wilson MA.
  Proc Natl Acad Sci U S A 116, 25634-25640. (17 Dec 2019): [PMID:31801874] [Free PMC reprint: PMC6926069]
• SAD phasing of XFEL data depends critically on the error model.
  Brewster AS, Bhowmick A, Bolotovsky R, Mendez D, Zwart PH, Sauter NK.
  Acta Crystallogr D Struct Biol 75, 959-968. (01 Nov 2019): [PMID:31692470] [Free PMC reprint: PMC6834081]
• A space for lattice representation and clustering.
  Andrews LC, Bernstein HJ, Sauter NK.
  Acta Crystallogr A Found Adv 75, 593-599. (01 May 2019): [PMID:31041913] [Free PMC reprint: PMC6492488]
• The crystal structure of dGTPase reveals the molecular basis of dGTP selectivity.
  Barnes CO, Wu Y, Song J, Lin G, Baxter EL, Brewster AS, Nagarajan V, Holmes A, Soltis SM, Sauter NK, Ahn J, Cohen AE, Calero G.
  Proc Natl Acad Sci U S A 116, 9333-9339. (07 May 2019): [PMID:31019074] [Free PMC reprint: PMC6511015]
• Selling reduction versus Niggli reduction for crystallographic lattices.
  Andrews LC, Bernstein HJ, Sauter NK.
  Acta Crystallogr A Found Adv 75, 115-120. (01 Jan 2019): [PMID:30575589] [Free PMC reprint: PMC6302928]
• Brewster AS, Young ID, Lyubimov A, Bhowmick A, Sauter NK (2019): Processing serial crystallographic data from XFELs or synchrotrons using the cctbx.xfel GUI. Computational Crystallography Newsletter 10, 22-39. (Reprint)

• Robust background modelling in DIALS.
  Parkhurst JM, Winter G, Waterman DG, Fuentes-Montero L, Gildea RJ, Murshudov GN, Evans G.
  J Appl Crystallogr 49, 1912-1921. (01 Dec 2016): [PMID:27980508] [Free PMC reprint: PMC5139990]
• Structures of the intermediates of Kok's photosynthetic water oxidation clock.
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• Towards in cellulo virus crystallography.
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• XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
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• Overcoming data processing challenges for breakthrough crystallography.
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• High-speed fixed-target serial virus crystallography.
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• Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser.
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• Responses to `Atomic resolution': a badly abused term in structural biology.
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• Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers.
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• Poon BK, Brewster AS, Sauter NK (2017): Deploying cctbx.xfel in Cloud Computing and High Performance Computing Environments. Computational Crystallography Newsletter 8, 10-19. (Reprint)

• Structure of photosystem II and substrate binding at room temperature.
  Young ID, Ibrahim M, Chatterjee R, Gul S, Fuller F, Koroidov S, Brewster AS, Tran R, Alonso-Mori R, Kroll T, Michels-Clark T, Laksmono H, Sierra RG, Stan CA, Hussein R, Zhang M, Douthit L, Kubin M, de Lichtenberg C, Long Vo P, Nilsson H, Cheah MH, Shevela D, Saracini C, Bean MA, Seuffert I, Sokaras D, Weng TC, Pastor E, Weninger C, Fransson T, Lassalle L, Bräuer P, Aller P, Docker PT, Andi B, Orville AM, Glownia JM, Nelson S, Sikorski M, Zhu D, Hunter MS, Lane TJ, Aquila A, Koglin JE, Robinson J, Liang M, Boutet S, Lyubimov AY, Uervirojnangkoorn M, Moriarty NW, Liebschner D, Afonine PV, Waterman DG, Evans G, Wernet P, Dobbek H, Weis WI, Brunger AT, Zwart PH, Adams PD, Zouni A, Messinger J, Bergmann U, Sauter NK, Kern J, Yachandra VK, Yano J.
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• De novo phasing with X-ray laser reveals mosquito larvicide BinAB structure.
  Colletier JP, Sawaya MR, Gingery M, Rodriguez JA, Cascio D, Brewster AS, Michels-Clark T, Hice RH, Coquelle N, Boutet S, Williams GJ, Messerschmidt M, DePonte DP, Sierra RG, Laksmono H, Koglin JE, Hunter MS, Park HW, Uervirojnangkoorn M, Bideshi DK, Brunger AT, Federici BA, Sauter NK, Eisenberg DS.
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• Advances in X-ray free electron laser (XFEL) diffraction data processing applied to the crystal structure of the synaptotagmin-1 / SNARE complex.
  Lyubimov AY, Uervirojnangkoorn M, Zeldin OB, Zhou Q, Zhao M, Brewster AS, Michels-Clark T, Holton JM, Sauter NK, Weis WI, Brunger AT.
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• Brewster AS, Waterman DG, Parkhurst JM, Gildea RJ, Michels-Clark TM, Young ID, Bernstein HJ, Winter G, Evans G, Sauter NK (2016): Processing XFEL data with cctbx.xfel and DIALS. Computational Crystallography Newsletter 7, 32-53. (Reprint)
• Towards characterization of photo-excited electron transfer and catalysis in natural and artificial systems using XFELs.
  Alonso-Mori R, Asa K, Bergmann U, Brewster AS, Chatterjee R, Cooper JK, Frei HM, Fuller FD, Goggins E, Gul S, Fukuzawa H, Iablonskyi D, Ibrahim M, Katayama T, Kroll T, Kumagai Y, McClure BA, Messinger J, Motomura K, Nagaya K, Nishiyama T, Saracini C, Sato Y, Sauter NK, Sokaras D, Takanashi T, Togashi T, Ueda K, Weare WW, Weng TC, Yabashi M, Yachandra VK, Young ID, Zouni A, Kern JF, Yano J.
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• TakeTwo: an indexing algorithm suited to still images with known crystal parameters.
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• On the release of cppxfel for processing X-ray free-electron laser images.
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• IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images.
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• No observable conformational changes in PSII.
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• Measuring and modeling diffuse scattering in protein X-ray crystallography.
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• Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
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• Diffraction-geometry refinement in the DIALS framework.
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• Concentric-flow electrokinetic injector enables serial crystallography of ribosome and photosystem II.
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• Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
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• Structure of the toxic core of α-synuclein from invisible crystals.
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• Architecture of the synaptotagmin-SNARE machinery for neuronal exocytosis.
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• Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles.
  Van Benschoten AH, Afonine PV, Terwilliger TC, Wall ME, Jackson CJ, Sauter NK, Adams PD, Urzhumtsev A, Fraser JS.
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• A revised partiality model and post-refinement algorithm for X-ray free-electron laser data.
  Ginn HM, Brewster AS, Hattne J, Evans G, Wagner A, Grimes JM, Sauter NK, Sutton G, Stuart DI.
  Acta Crystallogr D Biol Crystallogr 71, 1400-10. (1 Jun 2015): [PMID:26057680] [Free PMC reprint: PMC4461207]
• Capture and X-ray diffraction studies of protein microcrystals in a microfluidic trap array.
  Lyubimov AY, Murray TD, Koehl A, Araci IE, Uervirojnangkoorn M, Zeldin OB, Cohen AE, Soltis SM, Baxter EL, Brewster AS, Sauter NK, Brunger AT, Berger JM.
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• Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals.
  Uervirojnangkoorn M, Zeldin OB, Lyubimov AY, Hattne J, Brewster AS, Sauter NK, Brunger AT, Weis WI.
  Elife 4, e05421. (17 Mar 2015): [PMID:25781634] [Free PMC reprint: PMC4397907]
• Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data.
  Ginn HM, Messerschmidt M, Ji X, Zhang H, Axford D, Gildea RJ, Winter G, Brewster AS, Hattne J, Wagner A, Grimes JM, Evans G, Sauter NK, Sutton G, Stuart DI.
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• XFEL diffraction: developing processing methods to optimize data quality.
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• Indexing amyloid peptide diffraction from serial femtosecond crystallography: new algorithms for sparse patterns.
  Brewster AS, Sawaya MR, Rodriguez J, Hattne J, Echols N, McFarlane HT, Cascio D, Adams PD, Eisenberg DS, Sauter NK.
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• Data Exploration Toolkit for serial diffraction experiments.
  Zeldin OB, Brewster AS, Hattne J, Uervirojnangkoorn M, Lyubimov AY, Zhou Q, Zhao M, Weis WI, Sauter NK, Brunger AT.
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• The Berkeley Center for Structural Biology at the Advanced Light Source.
  Zwart P, Taylor J, Morton S, Cayford R, Fontenay G, Allaire M, Sankaran B, Dickert J, Royal K, Rozales A, Dauz A, Bryant D, Smith N, Ortega S, Sauter N, Adams P, Ralston C.
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• Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.
  Wall ME, Van Benschoten AH, Sauter NK, Adams PD, Fraser JS, Terwilliger TC.
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• Goniometer-based femtosecond crystallography with X-ray free electron lasers.
  Cohen AE, Soltis SM, González A, Aguila L, Alonso-Mori R, Barnes CO, Baxter EL, Brehmer W, Brewster AS, Brunger AT, Calero G, Chang JF, Chollet M, Ehrensberger P, Eriksson TL, Feng Y, Hattne J, Hedman B, Hollenbeck M, Holton JM, Keable S, Kobilka BK, Kovaleva EG, Kruse AC, Lemke HT, Lin G, Lyubimov AY, Manglik A, Mathews II, McPhillips SE, Nelson S, Peters JW, Sauter NK, Smith CA, Song J, Stevenson HP, Tsai Y, Uervirojnangkoorn M, Vinetsky V, Wakatsuki S, Weis WI, Zadvornyy OA, Zeldin OB, Zhu D, Hodgson KO.
  Proc Natl Acad Sci U S A 111, 17122-7. (02 Dec 2014): [PMID:25362050] [Free PMC reprint: PMC4260607]
• Improved crystal orientation and physical properties from single-shot XFEL stills.
  Sauter NK, Hattne J, Brewster AS, Echols N, Zwart PH, Adams PD.
  Acta Crystallogr D Biol Crystallogr 70, 3299-309. (01 Dec 2014): [PMID:25478847] [Free PMC reprint: PMC4257623] (Reprint)
• Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system.
  Pothineni SB, Venugopalan N, Ogata CM, Hilgart MC, Stepanov S, Sanishvili R, Becker M, Winter G, Sauter NK, Smith JL, Fischetti RF.
  J Appl Crystallogr 47, 1992-1999. (01 Dec 2014): [PMID:25484844] [Free PMC reprint: PMC4248568] (Reprint)
• New methods for indexing multi-lattice diffraction data.
  Gildea RJ, Waterman DG, Parkhurst JM, Axford D, Sutton G, Stuart DI, Sauter NK, Evans G, Winter G.
  Acta Crystallogr D Biol Crystallogr 70, 2652-66. (1 Oct 2014): [PMID:25286849] [Free PMC reprint: PMC4188007]
• Protein crystal structure obtained at 2.9 Å resolution from injecting bacterial cells into an X-ray free-electron laser beam.
  Sawaya MR, Cascio D, Gingery M, Rodriguez J, Goldschmidt L, Colletier JP, Messerschmidt MM, Boutet S, Koglin JE, Williams GJ, Brewster AS, Nass K, Hattne J, Botha S, Doak RB, Shoeman RL, DePonte DP, Park HW, Federici BA, Sauter NK, Schlichting I, Eisenberg DS.
  Proc Natl Acad Sci U S A 111, 12769-74. (02 Sep 2014): [PMID:25136092] [Free PMC reprint: PMC4156696] (Reprint)
• dxtbx: the diffraction experiment toolbox.
  Parkhurst JM, Brewster AS, Fuentes-Montero L, Waterman DG, Hattne J, Ashton AW, Echols N, Evans G, Sauter NK, Winter G.
  J Appl Crystallogr 47, 1459-1465. (01 Aug 2014): [PMID:25242914] [Free PMC reprint: PMC4119952] (Reprint)
• Methods development for diffraction and spectroscopy studies of metalloenzymes at X-ray free-electron lasers.
  Kern J, Hattne J, Tran R, Alonso-Mori R, Laksmono H, Gul S, Sierra RG, Rehanek J, Erko A, Mitzner R, Wernet P, Bergmann U, Sauter NK, Yachandra V, Yano J.
  Philos Trans R Soc Lond B Biol Sci 369, 20130590. (17 Jul 2014): [PMID:24914169] [Free PMC reprint: PMC4052878]
• The Mn₄Ca photosynthetic water-oxidation catalyst studied by simultaneous X-ray spectroscopy and crystallography using an X-ray free-electron laser.
  Tran R, Kern J, Hattne J, Koroidov S, Hellmich J, Alonso-Mori R, Sauter NK, Bergmann U, Messinger J, Zouni A, Yano J, Yachandra VK.
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• Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
  Kern J, Tran R, Alonso-Mori R, Koroidov S, Echols N, Hattne J, Ibrahim M, Gul S, Laksmono H, Sierra RG, Gildea RJ, Han G, Hellmich J, Lassalle-Kaiser B, Chatterjee R, Brewster AS, Stan CA, Glöckner C, Lampe A, DiFiore D, Milathianaki D, Fry AR, Seibert MM, Koglin JE, Gallo E, Uhlig J, Sokaras D, Weng TC, Zwart PH, Skinner DE, Bogan MJ, Messerschmidt M, Glatzel P, Williams GJ, Boutet S, Adams PD, Zouni A, Messinger J, Sauter NK, Bergmann U, Yano J, Yachandra VK.
  Nat Commun 5, 4371. (09 Jul 2014): [PMID:25006873] [Free PMC reprint: PMC4151126]
• Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers.
  Hattne J, Echols N, Tran R, Kern J, Gildea RJ, Brewster AS, Alonso-Mori R, Glöckner C, Hellmich J, Laksmono H, Sierra RG, Lassalle-Kaiser B, Lampe A, Han G, Gul S, DiFiore D, Milathianaki D, Fry AR, Miahnahri A, White WE, Schafer DW, Seibert MM, Koglin JE, Sokaras D, Weng TC, Sellberg J, Latimer MJ, Glatzel P, Zwart PH, Grosse-Kunstleve RW, Bogan MJ, Messerschmidt M, Williams GJ, Boutet S, Messinger J, Zouni A, Yano J, Bergmann U, Yachandra VK, Adams PD, Sauter NK.
  Nat Methods 11, 545-8. (1 May 2014): [PMID:24633409] [Free PMC reprint: PMC4008696] (Press release)
• Brewster AS, Hattne J, Parkhurst JM, Waterman DG, Bernstein HJ, Winter G, Sauter NK (2014): XFEL Detectors and ImageCIF. Computational Crystallography Newsletter 5, 19-24. (Reprint)
• Diffuse X-ray scattering to model protein motions.
  Wall ME, Adams PD, Fraser JS, Sauter NK.
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• Waterman DG, Winter G, Parkhurst JM, Fuentes-Montero L, Hattne J, Brewster A, Sauter NK, Evans G (2013): The DIALS framework for integration software. CCP4 Newsletter on Protein Crystallography 49, 16-19. (Reprint)

• L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser.
  Mitzner R, Rehanek J, Kern J, Gul S, Hattne J, Taguchi T, Alonso-Mori R, Tran R, Weniger C, Schröder H, Quevedo W, Laksmono H, Sierra RG, Han G, Lassalle-Kaiser B, Koroidov S, Kubicek K, Schreck S, Kunnus K, Brzhezinskaya M, Firsov A, Minitti MP, Turner JJ, Moeller S, Sauter NK, Bogan MJ, Nordlund D, Schlotter WF, Messinger J, Borovik A, Techert S, de Groot FM, Föhlisch A, Erko A, Bergmann U, Yachandra VK, Wernet P, Yano J.
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• New Python-based methods for data processing.
  Sauter NK, Hattne J, Grosse-Kunstleve RW, Echols N.
  Acta Crystallogr D Biol Crystallogr 69, 1274-82. (1 Jul 2013): [PMID:23793153] [Free PMC reprint: PMC3689530] (Reprint)
• Simultaneous femtosecond X-ray spectroscopy and diffraction of photosystem II at room temperature.
  Kern J, Alonso-Mori R, Tran R, Hattne J, Gildea RJ, Echols N, Glöckner C, Hellmich J, Laksmono H, Sierra RG, Lassalle-Kaiser B, Koroidov S, Lampe A, Han G, Gul S, Difiore D, Milathianaki D, Fry AR, Miahnahri A, Schafer DW, Messerschmidt M, Seibert MM, Koglin JE, Sokaras D, Weng TC, Sellberg J, Latimer MJ, Grosse-Kunstleve RW, Zwart PH, White WE, Glatzel P, Adams PD, Bogan MJ, Williams GJ, Boutet S, Messinger J, Zouni A, Sauter NK, Yachandra VK, Bergmann U, Yano J.
  Science 340, 491-5. (26 Apr 2013): [PMID:23413188] [Free PMC reprint: PMC3732582]

2012

• Energy-dispersive X-ray emission spectroscopy using an X-ray free-electron laser in a shot-by-shot mode.
  Alonso-Mori R, Kern J, Gildea RJ, Sokaras D, Weng TC, Lassalle-Kaiser B, Tran R, Hattne J, Laksmono H, Hellmich J, Glöckner C, Echols N, Sierra RG, Schafer DW, Sellberg J, Kenney C, Herbst R, Pines J, Hart P, Herrmann S, Grosse-Kunstleve RW, Latimer MJ, Fry AR, Messerschmidt MM, Miahnahri A, Seibert MM, Zwart PH, White WE, Adams PD, Bogan MJ, Boutet S, Williams GJ, Zouni A, Messinger J, Glatzel P, Sauter NK, Yachandra VK, Yano J, Bergmann U.
  Proc Natl Acad Sci U S A 109, 19103-7. (20 Nov 2012): [PMID:23129631] [Free PMC reprint: PMC3511075] (Reprint)
• Nanoflow electrospinning serial femtosecond crystallography.
  Sierra RG, Laksmono H, Kern J, Tran R, Hattne J, Alonso-Mori R, Lassalle-Kaiser B, Glöckner C, Hellmich J, Schafer DW, Echols N, Gildea RJ, Grosse-Kunstleve RW, Sellberg J, McQueen TA, Fry AR, Messerschmidt MM, Miahnahri A, Seibert MM, Hampton CY, Starodub D, Loh ND, Sokaras D, Weng TC, Zwart PH, Glatzel P, Milathianaki D, White WE, Adams PD, Williams GJ, Boutet S, Zouni A, Messinger J, Sauter NK, Bergmann U, Yano J, Yachandra VK, Bogan MJ.
  Acta Crystallogr D Biol Crystallogr 68, 1584-7. (1 Nov 2012): [PMID:23090408] [Free PMC reprint: PMC3478121] (Reprint)
• Room temperature femtosecond X-ray diffraction of photosystem II microcrystals.
  Kern J, Alonso-Mori R, Hellmich J, Tran R, Hattne J, Laksmono H, Glöckner C, Echols N, Sierra RG, Sellberg J, Lassalle-Kaiser B, Gildea RJ, Glatzel P, Grosse-Kunstleve RW, Latimer MJ, McQueen TA, DiFiore D, Fry AR, Messerschmidt M, Miahnahri A, Schafer DW, Seibert MM, Sokaras D, Weng TC, Zwart PH, White WE, Adams PD, Bogan MJ, Boutet S, Williams GJ, Messinger J, Sauter NK, Zouni A, Bergmann U, Yano J, Yachandra VK.
  Proc Natl Acad Sci U S A 109, 9721-6. (19 Jun 2012): [PMID:22665786] [Free PMC reprint: PMC3382516] (Reprint)
• Automatic Fortran to C++ conversion with FABLE.
  Grosse-Kunstleve RW, Terwilliger TC, Sauter NK, Adams PD.
  Source Code Biol Med 7, 5. (28 May 2012): [PMID:22640868] [Free PMC reprint: PMC3448510] (Reprint)
• Echols N, Hattne J, Gildea RJ, Adams PD, Sauter NK: Viewing diffraction images in CCTBX. Computational Crystallography Newsletter 3, 14-17. (Reprint)

• Ferritin structure from Mycobacterium tuberculosis: comparative study with homologues identifies extended C-terminus involved in ferroxidase activity.
  Khare G, Gupta V, Nangpal P, Gupta RK, Sauter NK, Tyagi AK.
  PLoS One 6, e18570. (08 Apr 2011): [PMID:21494619] [Free PMC reprint: PMC3072985] (Reprint)
• Sauter NK: Visualizing the raw diffraction pattern with LABELIT. Computational Crystallography Newsletter 2, 15-24. (Reprint)
• Sauter NK: An extremely fast spotfinder for real-time beamline applications. Computational Crystallography Newsletter 2, 93. (Reprint)

• Sauter NK: cctbx Spotfinder: a faster software pipeline for crystal positioning. Computational Crystallography Newsletter 1, 18-23. (Reprint)
• Autoindexing with outlier rejection and identification of superimposed lattices.
  Sauter NK, Poon BK.
  J Appl Crystallogr 43, 611-616. (01 Jun 2010): [PMID:20502598] [Free PMC reprint: PMC2875182] (Reprint)
• Detection and correction of underassigned rotational symmetry prior to structure deposition.
  Poon BK, Grosse-Kunstleve RW, Zwart PH, Sauter NK.
  Acta Crystallogr D Biol Crystallogr 66, 503-13. (1 May 2010): [PMID:20445225] [Free PMC reprint: PMC2865365] (Reprint)

• Autoindexing the diffraction patterns from crystals with a pseudotranslation.
  Sauter NK, Zwart PH.
  Acta Crystallogr D Biol Crystallogr 65, 553-9. (1 Jun 2009): [PMID:19465769] [Free PMC reprint: PMC2685732] (Reprint)

• New paradigm for macromolecular crystallography experiments at SSRL: automated crystal screening and remote data collection.
  Soltis SM, Cohen AE, Deacon A, Eriksson T, González A, McPhillips S, Chui H, Dunten P, Hollenbeck M, Mathews I, Miller M, Moorhead P, Phizackerley RP, Smith C, Song J, van dem Bedem H, Ellis P, Kuhn P, McPhillips T, Sauter N, Sharp K, Tsyba I, Wolf G.
  Acta Crystallogr D Biol Crystallogr 64, 1210-21. (1 Dec 2008): [PMID:19018097] [Free PMC reprint: PMC2631117]
• Automated structure solution with the PHENIX suite.
  Zwart PH, Afonine PV, Grosse-Kunstleve RW, Hung LW, Ioerger TR, McCoy AJ, McKee E, Moriarty NW, Read RJ, Sacchettini JC, Sauter NK, Storoni LC, Terwilliger TC, Adams PD.
  Methods Mol Biol 426, 419-35. (2008): [PMID:18542881]
• Web-Ice: integrated data collection and analysis for macromolecular crystallography.
  González A, Moorhead P, McPhillips SE, Song J, Sharp K, Taylor JR, Adams PD, Sauter NK, Soltis S.
  J. Appl. Cryst. 41, 176-184. (2008) (Reprint)

• Automated structure determination with Phenix.
  Adams PD, Afonine, PV, Grosse-Kunstleve RW, Moriarty NW, Sauter NK, Zwart PH, Gopal K, Ioerger TR, Kanbi L, McKee E, Pai RK, Hung L-W, Radhakannan T, McCoy AJ, Read RJ, Storoni LC, Romo TD, Sacchettini JC, Terwilliger TC.
  In Evolving Methods for Macromolecular Crystallography. Read RJ and Sussman JL, Eds., Springer, Dordrecht, The Netherlands. 2007, 101-109 (2007).

• Improved statistics for determining the Patterson symmetry from unmerged diffraction intensities.
  Sauter NK, Grosse-Kunstleve RW, Adams PD.
  J. Appl. Cryst. 39, 158-168 (2006) (Reprint)
• Automated diffraction image analysis and spot searching for high-throughput crystal screening.
  Zhang Z, Sauter NK, van den Bedem H, Snell G, Deacon AM.
  J. Appl. Cryst. 39, 112-119 (2006) (Reprint)

• Grosse-Kunstleve RW, Afonine PV, Sauter NK, Adams PD: cctbx news. IUCr Computing Commission Newsletter 2005, 5:69-91.

• Robust indexing for automatic data collection.
  Sauter NK, Grosse-Kunstleve RW, Adams PD.
  J Appl Crystallogr 37, 399-409. (01 Jun 2004): [PMID:20090869] [Free PMC reprint: PMC2808709] (Reprint)
• Recent developments in the PHENIX software for automated crystallographic structure determination.
  Adams PD, Gopal K, Grosse-Kunstleve RW, Hung LW, Ioerger TR, McCoy AJ, Moriarty NW, Pai RK, Read RJ, Romo TD, Sacchettini JC, Sauter NK, Storoni LC, Terwilliger TC.
  J Synchrotron Radiat 11, 53-5. (01 Jan 2004): [PMID:14646133] (Reprint)
• Numerically stable algorithms for the computation of reduced unit cells.
  Grosse-Kunstleve RW, Sauter NK, Adams PD.
  Acta Crystallogr A 60, 1-6. (1 Jan 2004): [PMID:14691322] (Reprint)
• Newsletter article: cctbx news.
  Grosse-Kunstleve RW, Sauter NK, Adams PD.
  IUCr Computing Commission Newsletter 2004, 3:22-31.

• Blu-Ice and the Distributed Control System: software for data acquisition and instrument control at macromolecular crystallography beamlines.
  McPhillips TM, McPhillips SE, Chiu HJ, Cohen AE, Deacon AM, Ellis PJ, Garman E, Gonzalez A, Sauter NK, Phizackerley RP, Soltis SM, Kuhn P.
  J Synchrotron Radiat 9, 401-6. (01 Nov 2002): [PMID:12409628]
• PHENIX: building new software for automated crystallographic structure determination.
  Adams PD, Grosse-Kunstleve RW, Hung LW, Ioerger TR, McCoy AJ, Moriarty NW, Read RJ, Sacchettini JC, Sauter NK, Terwilliger TC.
  Acta Crystallogr D Biol Crystallogr 58, 1948-54. (1 Nov 2002): [PMID:12393927] (Reprint)
• Abstract: Collaboratory for macromolecular crystallography at SSRL
  Eriksson T, Chiu H-J, Sharp K, McPhillips T, McPhillips S, Sauter N, Soltis M, Kuhn, P.
  Acta Cryst. 2002, A58 (Supplement): C73.
• The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework.
  Grosse-Kunstleve RW, Sauter NK, Moriarty NW, Adams PD.
  J. Appl. Cryst. 35:126-136 (2002) (Reprint)

• Structure of alpha-lytic protease complexed with its pro region.
  Sauter NK, Mau T, Rader SD, Agard DA.
  Nat Struct Biol 5, 945-50. (1 Nov 1998): [PMID:9808037] (Journal Commentary)

• Steroid receptor heterodimerization demonstrated in vitro and in vivo.
  Liu W, Wang J, Sauter NK, Pearce D.
  Proc Natl Acad Sci U S A 92, 12480-4. (19 Dec 1995): [PMID:8618925] [Free PMC reprint: PMC40381]

• Receptor binding and cell entry by influenza viruses.
  Steinhauer DA, Sauter NK, Skehel JJ, Wiley DC.
  Seminars in Virology 1992, 3:91-100.
• Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography.
  Sauter NK, Hanson JE, Glick GD, Brown JH, Crowther RL, Park SJ, Skehel JJ, Wiley DC.
  Biochemistry 31, 9609-21. (13 Oct 1992): [PMID:1327122]
• Proton nuclear magnetic resonance studies of the binding of sialosides to intact influenza virus.
  Hanson JE, Sauter NK, Skehel JJ, Wiley DC.
  Virology 189, 525-33. (1 Aug 1992): [PMID:1641979]
• Crystallographic detection of a second ligand binding site in influenza virus hemagglutinin.
  Sauter NK, Glick GD, Crowther RL, Park SJ, Eisen MB, Skehel JJ, Knowles JR, Wiley DC.
  Proc Natl Acad Sci U S A 89, 324-8. (01 Jan 1992): [PMID:1729702] [Free PMC reprint: PMC48229]

• Hemagglutinins from two influenza virus variants bind to sialic acid derivatives with millimolar dissociation constants: a 500-MHz proton nuclear magnetic resonance study.
  Sauter NK, Bednarski MD, Wurzburg BA, Hanson JE, Whitesides GM, Skehel JJ, Wiley DC.
  Biochemistry 28, 8388-96. (17 Oct 1989): [PMID:2605190]