Nicholas Sauter Publications
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)
2023
-
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)
2022
-
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)
2021
-
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]
2020
-
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]
2019
-
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)
2018
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(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.
Structure
22,
182-4.
(04 Feb 2014):
[PMID:24507780]
[Free PMC reprint: PMC4070675]
(Reprint)
2013
-
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.
J Phys Chem Lett
4,
3641-3647.
(09 Oct 2013):
[PMID:24466387]
[Free PMC reprint: PMC3901369]
(Reprint)
-
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)
2011
2010
2009
2008
-
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)
2007
-
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).
2006
2005
2004
-
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.
2002
-
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)
1998
1995
1992
-
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]
1989