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BraggNet: integrating Bragg peaks using neural networks.

Sullivan B, Archibald R, Azadmanesh J, Vandavasi VG, Langan PS, Coates L, Lynch V, Langan P.

J Appl Crystallogr. 2019 Jul 26;52(Pt 4):854-863. doi: 10.1107/S1600576719008665. eCollection 2019 Aug 1.


Room-temperature photo-induced martensitic transformation in a protein crystal. Corrigendum.

Dajnowicz S, Langan PS, Weiss KL, Ivanov IN, Kovalevsky A.

IUCrJ. 2019 Jun 6;6(Pt 4):781. doi: 10.1107/S2052252519007851. eCollection 2019 Jul 1.


Room-temperature photo-induced martensitic transformation in a protein crystal.

Dajnowicz S, Langan PS, Weiss KL, Ivanov IN, Kovalevsky A.

IUCrJ. 2019 May 22;6(Pt 4):619-629. doi: 10.1107/S2052252519005761. eCollection 2019 Jul 1. Retraction in: IUCrJ. 2019 Jun 06;6(Pt 4):781.


Crystallization of a potassium ion channel and X-ray and neutron data collection.

Langan PS, Vandavasi VG, Sullivan B, Harp J, Weiss K, Coates L.

Acta Crystallogr F Struct Biol Commun. 2019 Jun 1;75(Pt 6):435-438. doi: 10.1107/S2053230X19006630. Epub 2019 May 21.


Neutron scattering in the biological sciences: progress and prospects.

Ashkar R, Bilheux HZ, Bordallo H, Briber R, Callaway DJE, Cheng X, Chu XQ, Curtis JE, Dadmun M, Fenimore P, Fushman D, Gabel F, Gupta K, Herberle F, Heinrich F, Hong L, Katsaras J, Kelman Z, Kharlampieva E, Kneller GR, Kovalevsky A, Krueger S, Langan P, Lieberman R, Liu Y, Losche M, Lyman E, Mao Y, Marino J, Mattos C, Meilleur F, Moody P, Nickels JD, O'Dell WB, O'Neill H, Perez-Salas U, Peters J, Petridis L, Sokolov AP, Stanley C, Wagner N, Weinrich M, Weiss K, Wymore T, Zhang Y, Smith JC.

Acta Crystallogr D Struct Biol. 2018 Dec 1;74(Pt 12):1129-1168. doi: 10.1107/S2059798318017503. Epub 2018 Dec 20.


Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space.

Sullivan B, Archibald R, Langan PS, Dobbek H, Bommer M, McFeeters RL, Coates L, Wang X, Gallmeier F, Carpenter JM, Lynch V, Langan P.

Acta Crystallogr D Struct Biol. 2018 Nov 1;74(Pt 11):1085-1095. doi: 10.1107/S2059798318013347. Epub 2018 Oct 29.


Anomalous X-ray diffraction studies of ion transport in K+ channels.

Langan PS, Vandavasi VG, Weiss KL, Afonine PV, El Omari K, Duman R, Wagner A, Coates L.

Nat Commun. 2018 Oct 31;9(1):4540. doi: 10.1038/s41467-018-06957-w.


Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition.

Liebschner D, Afonine PV, Moriarty NW, Langan P, Adams PD.

Acta Crystallogr D Struct Biol. 2018 Aug 1;74(Pt 8):800-813. doi: 10.1107/S2059798318004588. Epub 2018 Jul 24. Review.


The rise of neutron cryo-crystallography.

Kwon H, Langan PS, Coates L, Raven EL, Moody PCE.

Acta Crystallogr D Struct Biol. 2018 Aug 1;74(Pt 8):792-799. doi: 10.1107/S205979831800640X. Epub 2018 Jul 24. Review.


Diffraction structural biology - introductory overview.

Urban V, Langan P.

Acta Crystallogr D Struct Biol. 2018 Aug 1;74(Pt 8):713-714. doi: 10.1107/S2059798318010070. Epub 2018 Jul 27. No abstract available.


Tension wood structure and morphology conducive for better enzymatic digestion.

Sawada D, Kalluri UC, O'Neill H, Urban V, Langan P, Davison B, Pingali SV.

Biotechnol Biofuels. 2018 Feb 16;11:44. doi: 10.1186/s13068-018-1043-x. eCollection 2018.


Dynamics of water bound to crystalline cellulose.

O'Neill H, Pingali SV, Petridis L, He J, Mamontov E, Hong L, Urban V, Evans B, Langan P, Smith JC, Davison BH.

Sci Rep. 2017 Sep 19;7(1):11840. doi: 10.1038/s41598-017-12035-w.


In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale.

Anunciado DB, Nyugen VP, Hurst GB, Doktycz MJ, Urban V, Langan P, Mamontov E, O'Neill H.

J Phys Chem Lett. 2017 Apr 20;8(8):1899-1904. doi: 10.1021/acs.jpclett.7b00399. Epub 2017 Apr 13.


Responses to `Atomic resolution': a badly abused term in structural biology.

Chiu W, Holton J, Langan P, Sauter NK, Schlichting I, Terwilliger T, Martin JL, Read RJ, Wakatsuki S.

Acta Crystallogr D Struct Biol. 2017 Apr 1;73(Pt 4):381-383. doi: 10.1107/S205979831700417X. Epub 2017 Mar 31. No abstract available.


The structure of Toho1 β-lactamase in complex with penicillin reveals the role of Tyr105 in substrate recognition.

Langan PS, Vandavasi VG, Weiss KL, Cooper JB, Ginell SL, Coates L.

FEBS Open Bio. 2016 Nov 7;6(12):1170-1177. doi: 10.1002/2211-5463.12132. eCollection 2016 Dec.


Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A β-Lactamase with a Monobactam Substrate.

Vandavasi VG, Langan PS, Weiss KL, Parks JM, Cooper JB, Ginell SL, Coates L.

Antimicrob Agents Chemother. 2016 Dec 27;61(1). pii: e01636-16. doi: 10.1128/AAC.01636-16. Print 2017 Jan.


Corrigendum to "Evolution and Characterization of a New Reversibly Photoswitching Chromogenic Protein, Dathail" [J. Mol. Biol., 428, (2016), 1776-89].

Langan PS, Close DW, Coates L, Rocha RC, Ghosh K, Kiss C, Waldo G, Freyer J, Kovalevsky A, Bradbury ARM.

J Mol Biol. 2016 Oct 9;428(20):4244. doi: 10.1016/j.jmb.2016.08.024. Epub 2016 Sep 11. No abstract available.


Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state.

Dajnowicz S, Seaver S, Hanson BL, Fisher SZ, Langan P, Kovalevsky AY, Mueser TC.

Acta Crystallogr D Struct Biol. 2016 Jul;72(Pt 7):892-903. doi: 10.1107/S2059798316009049. Epub 2016 Jun 28.


Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail.

Langan PS, Close DW, Coates L, Rocha RC, Ghosh K, Kiss C, Waldo G, Freyer J, Kovalevsky A, Bradbury AR.

J Mol Biol. 2016 May 8;428(9 Pt A):1776-89. doi: 10.1016/j.jmb.2016.02.029. Epub 2016 Mar 18. Erratum in: J Mol Biol. 2016 Oct 9;428(20):4244.


Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.

Gerlits O, Wymore T, Das A, Shen CH, Parks JM, Smith JC, Weiss KL, Keen DA, Blakeley MP, Louis JM, Langan P, Weber IT, Kovalevsky A.

Angew Chem Int Ed Engl. 2016 Apr 11;55(16):4924-7. doi: 10.1002/anie.201509989. Epub 2016 Mar 9.


Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.

Das A, Gerlits O, Parks JM, Langan P, Kovalevsky A, Heller WT.

Structure. 2015 Dec 1;23(12):2331-2340. doi: 10.1016/j.str.2015.10.005. Epub 2015 Nov 12.


Production of bacterial cellulose with controlled deuterium-hydrogen substitution for neutron scattering studies.

O'Neill H, Shah R, Evans BR, He J, Pingali SV, Chundawat SP, Jones AD, Langan P, Davison BH, Urban V.

Methods Enzymol. 2015;565:123-46. doi: 10.1016/bs.mie.2015.08.031. Epub 2015 Oct 23.


A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers.

Vandavasi VG, Putnam DK, Zhang Q, Petridis L, Heller WT, Nixon BT, Haigler CH, Kalluri U, Coates L, Langan P, Smith JC, Meiler J, O'Neill H.

Plant Physiol. 2016 Jan;170(1):123-35. doi: 10.1104/pp.15.01356. Epub 2015 Nov 10.


Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.

Wan Q, Parks JM, Hanson BL, Fisher SZ, Ostermann A, Schrader TE, Graham DE, Coates L, Langan P, Kovalevsky A.

Proc Natl Acad Sci U S A. 2015 Oct 6;112(40):12384-9. doi: 10.1073/pnas.1504986112. Epub 2015 Sep 21.



Gerlits O, Tian J, Das A, Langan P, Heller WT, Kovalevsky A.

J Biol Chem. 2015 Jun 19;290(25):15538-48. doi: 10.1074/jbc.M115.643213. Epub 2015 Apr 28.


Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography.

Wan Q, Bennett BC, Wilson MA, Kovalevsky A, Langan P, Howell EE, Dealwis C.

Proc Natl Acad Sci U S A. 2014 Dec 23;111(51):18225-30. doi: 10.1073/pnas.1415856111. Epub 2014 Dec 1.


MARTINI coarse-grained model for crystalline cellulose microfibers.

López CA, Bellesia G, Redondo A, Langan P, Chundawat SP, Dale BE, Marrink SJ, Gnanakaran S.

J Phys Chem B. 2015 Jan 15;119(2):465-73. doi: 10.1021/jp5105938. Epub 2015 Jan 6.


Why genetic modification of lignin leads to low-recalcitrance biomass.

Carmona C, Langan P, Smith JC, Petridis L.

Phys Chem Chem Phys. 2015 Jan 7;17(1):358-64. doi: 10.1039/c4cp05004e.


Effect of lignin content on changes occurring in poplar cellulose ultrastructure during dilute acid pretreatment.

Sun Q, Foston M, Meng X, Sawada D, Pingali SV, O'Neill HM, Li H, Wyman CE, Langan P, Ragauskas AJ, Kumar R.

Biotechnol Biofuels. 2014 Oct 14;7(1):150. doi: 10.1186/s13068-014-0150-6. eCollection 2014.


Hydration control of the mechanical and dynamical properties of cellulose.

Petridis L, O'Neill HM, Johnsen M, Fan B, Schulz R, Mamontov E, Maranas J, Langan P, Smith JC.

Biomacromolecules. 2014 Nov 10;15(11):4152-9. doi: 10.1021/bm5011849. Epub 2014 Oct 29.


Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering.

Close DW, Paul CD, Langan PS, Wilce MC, Traore DA, Halfmann R, Rocha RC, Waldo GS, Payne RJ, Rucker JB, Prescott M, Bradbury AR.

Proteins. 2015 Jul;83(7):1225-37. doi: 10.1002/prot.24699. Epub 2015 May 8.


Determination of cellulose crystallinity from powder diffraction diagrams.

Lindner B, Petridis L, Langan P, Smith JC.

Biopolymers. 2015 Feb;103(2):67-73. doi: 10.1002/bip.22555.


L-Arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study.

Langan P, Sangha AK, Wymore T, Parks JM, Yang ZK, Hanson BL, Fisher Z, Mason SA, Blakeley MP, Forsyth VT, Glusker JP, Carrell HL, Smith JC, Keen DA, Graham DE, Kovalevsky A.

Structure. 2014 Sep 2;22(9):1287-1300. doi: 10.1016/j.str.2014.07.002. Epub 2014 Aug 14.


Preliminary joint X-ray and neutron protein crystallographic studies of ecDHFR complexed with folate and NADP+.

Wan Q, Kovalevsky AY, Wilson MA, Bennett BC, Langan P, Dealwis C.

Acta Crystallogr F Struct Biol Commun. 2014 Jun;70(Pt 6):814-8. doi: 10.1107/S2053230X1400942X. Epub 2014 May 25.


Lignin valorization: improving lignin processing in the biorefinery.

Ragauskas AJ, Beckham GT, Biddy MJ, Chandra R, Chen F, Davis MF, Davison BH, Dixon RA, Gilna P, Keller M, Langan P, Naskar AK, Saddler JN, Tschaplinski TJ, Tuskan GA, Wyman CE.

Science. 2014 May 16;344(6185):1246843. doi: 10.1126/science.1246843. Review.


Metal-free cAMP-dependent protein kinase can catalyze phosphoryl transfer.

Gerlits O, Das A, Keshwani MM, Taylor S, Waltman MJ, Langan P, Heller WT, Kovalevsky A.

Biochemistry. 2014 May 20;53(19):3179-86. doi: 10.1021/bi5000965. Epub 2014 May 8.


Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers.

Wymore T, Field MJ, Langan P, Smith JC, Parks JM.

J Phys Chem B. 2014 May 1;118(17):4479-89. doi: 10.1021/jp410422c. Epub 2014 Apr 21.


X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.

Wan Q, Zhang Q, Hamilton-Brehm S, Weiss K, Mustyakimov M, Coates L, Langan P, Graham D, Kovalevsky A.

Acta Crystallogr D Biol Crystallogr. 2014 Jan;70(Pt 1):11-23. doi: 10.1107/S1399004713023626. Epub 2013 Dec 24.


Engineering acidic Streptomyces rubiginosus D-xylose isomerase by rational enzyme design.

Waltman MJ, Yang ZK, Langan P, Graham DE, Kovalevsky A.

Protein Eng Des Sel. 2014 Feb;27(2):59-64. doi: 10.1093/protein/gzt062. Epub 2014 Jan 8.


Seeing the chemistry in biology with neutron crystallography.

Langan P, Chen JC.

Phys Chem Chem Phys. 2013 Sep 7;15(33):13705-12. doi: 10.1039/c3cp51760h. Epub 2013 Jul 15.


Joint X-ray/neutron crystallographic study of HIV-1 protease with clinical inhibitor amprenavir: insights for drug design.

Weber IT, Waltman MJ, Mustyakimov M, Blakeley MP, Keen DA, Ghosh AK, Langan P, Kovalevsky AY.

J Med Chem. 2013 Jul 11;56(13):5631-5. doi: 10.1021/jm400684f. Epub 2013 Jun 28.


Insights into the phosphoryl transfer catalyzed by cAMP-dependent protein kinase: an X-ray crystallographic study of complexes with various metals and peptide substrate SP20.

Gerlits O, Waltman MJ, Taylor S, Langan P, Kovalevsky A.

Biochemistry. 2013 May 28;52(21):3721-7. doi: 10.1021/bi400066a. Epub 2013 May 14.


Heterologous expression, purification, crystallization and preliminary X-ray analysis of Trichoderma reesei xylanase II and four variants.

Wan Q, Kovalevsky A, Zhang Q, Hamilton-Brehm S, Upton R, Weiss KL, Mustyakimov M, Graham D, Coates L, Langan P.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2013 Mar 1;69(Pt 3):320-3. doi: 10.1107/S1744309113001164. Epub 2013 Feb 27.


The crystal structure of mono-ethylenediamine β-chitin from synchrotron X-ray fiber diffraction.

Sawada D, Kimura S, Nishiyama Y, Langan P, Wada M.

Carbohydr Polym. 2013 Feb 15;92(2):1737-42. doi: 10.1016/j.carbpol.2012.11.025. Epub 2012 Nov 17.


Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.

Hughes RC, Coates L, Blakeley MP, Tomanicek SJ, Langan P, Kovalevsky AY, García-Ruiz JM, Ng JD.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Dec 1;68(Pt 12):1482-7. doi: 10.1107/S1744309112032447. Epub 2012 Nov 14.


Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography.

Chen JC, Hanson BL, Fisher SZ, Langan P, Kovalevsky AY.

Proc Natl Acad Sci U S A. 2012 Sep 18;109(38):15301-6. Epub 2012 Sep 4.


Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.

Kovalevsky A, Hanson BL, Mason SA, Forsyth VT, Fisher Z, Mustyakimov M, Blakeley MP, Keen DA, Langan P.

Acta Crystallogr D Biol Crystallogr. 2012 Sep;68(Pt 9):1201-6. doi: 10.1107/S0907444912024808. Epub 2012 Aug 18.


A coarse-grained model for synergistic action of multiple enzymes on cellulose.

Asztalos A, Daniels M, Sethi A, Shen T, Langan P, Redondo A, Gnanakaran S.

Biotechnol Biofuels. 2012 Aug 1;5(1):55. doi: 10.1186/1754-6834-5-55.


Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.

Kovalevsky AY, Johnson H, Hanson BL, Waltman MJ, Fisher SZ, Taylor S, Langan P.

Acta Crystallogr D Biol Crystallogr. 2012 Jul;68(Pt 7):854-60. doi: 10.1107/S0907444912014886. Epub 2012 Jun 15.


Water in crystalline fibers of dihydrate β-chitin results in unexpected absence of intramolecular hydrogen bonding.

Sawada D, Nishiyama Y, Langan P, Forsyth VT, Kimura S, Wada M.

PLoS One. 2012;7(6):e39376. doi: 10.1371/journal.pone.0039376. Epub 2012 Jun 19.

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