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Protein Crystallography Station

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Paul Langan

Proteomics and Neutron Protein Crystallography

Paul Langan is the Team Leader of the Proteomics and Neutron Protein Crystallography team in Bioscience Division, an associate of Los Alamos Neutron Scattering Center (LANSCE) and a prestige associate research professor of Chemistry at Toledo University. He is beam line scientist for the neutron Protein Crystallography Station (PCS) at LANSCE, directs a National Institute of General Medical Sciences-funded consortium that develops computational tools for neutron crystallography, leads a Laboratory-funded Exploratory Research effort to develop anti cancer drugs, and leads an Laboratory-funded Directed Research effort to revolutionize the efficiency of biomass conversion to sugar. Langan is also included in the editorial board of the journal Cellulose and is past chairman of the neutron scattering group of the American Crystallographic Association.

After receiving a BSc with honors in Physics from Edinburgh University, Paul was awarded a PhD in Biophysics from Keele University in 1990 and was then appointed to consecutive research fellowships by Keele University to develop neutron diffraction for biology at the Rutherford Appleton Laboratory in Oxford. In 1994 Paul moved to the Institut Laue Langevin (ILL), Grenoble, where he was crystallography beam-line scientist and also Secretary of the ILL Biology College. In 1998 Paul moved to LANL to work on the design and construction of the PCS, for which he received a Distinguished Performance Award (2002).

Paul's research interests include understanding the relationship between structure and function in biology and chemistry and developing new computational methods and instrumentation for crystallography. He has published over 80 articles in the fields of structural biology, chemistry and material science and has a software copyright for a crystallography program called nCNS. His most recent impact has been in applying neutrons to study enzyme mechanism and drug binding (including PNAS, 103, 8342-8347, 2006 and PNAS, 103, 18493-18498, 2006) and in providing for the first time detailed structures for the different forms of cellulose (including JACS, 24, 9074-9082, 2002; JACS, 121, 9940-9946, 1999; JACS, 125, 14300-14306, 2003).

Research Interests

  • The structure and function of biological and chemical macromolecules and polymers. In particular: enzyme mechanism, drug binding, charge transfer and hydration.
  • Bioenergy; in particular the structure and properties of biomass, and the development of new approaches for the conversion of biomass to sugar.
  • The development of new instrumentation and computation tools for neutron crystallography.

Representative Publications

"The Structure of Celluloses" M. Wada, Y. Nishiyama, H. Chanzy, V.T. Forsyth, P. Langan. 2007, Advances in X-ray Analysis accepted.

"Preliminary neutron and ultrahigh X-ray diffraction studies of the aspartic proteinase endothiapepsin co-complexed with a gem-diol inhibitor." L. Coates, P. Erskine, P.Langan, J. Cooper. submitted to Acta Cryst. F. 2007.

"Protein structures by spallation neutron crystallography" P. Langan, M. Mustyakimov, Z. Fisher, A. Kovalevskyi, A. S. Valone, M. J. Waltman, P. D. Adams, P. V. Afonine, B. Bennett, C. Dealwis, C. Unkefer. B. P.  Schoenborn, submitted to J. Synch. Rad. 2007.

"Tailored Instrumentation to Long Pulse Neutron Spallation Sources" Schober, H., Farhi, E., Mezei, F., Allenspach, P., Anderson, K., Bentley, P., Christiansen, P., Cubitt, B., Heenan, R., Kulda, J., Langan, P., Lefman, K., Lieutenant, K., Monkenbusch, M., Wllendrup, P., Saroun, J., Tindemans, P., Zsigmond, G. submitted to NIM 2007.

"Phosphotriesterase mechanism, hydration and protein dynamics revealed by the joint X-ray and neutron structure of diisopropyl fluorophosphatase (DFPase)" Marc-Michael Blum, Marat Mustyakimov, Heinz Rüterjans, Benno Schoenborn, Paul Langan, Julian C.-H. Chen, submitted to PNAS, 2007.

"Neutron and X-ray structural studies of short hydrogen bonds in photoactive yellow protein" S.Z. Fisher, S. Anderson, R. Henning, K. Moffat, P. Langan, P. Thiyagarajan, Schultz, A.J. Acta Cryst D. 2007 Volume D63,1178-1184.

"The Effect of Deuteration on Protein Structure: A High Resolution Comparison of Hydrogenated and Perdeuterated Haloalkane Dehalogenase" Xuying Liu, Lief Hanson, Paul Langan and Ronald E. Viola, Acta Cryst D 63, 1000-1008, 2007

"Preliminary time-of-flight neutron diffraction study on diisopropyl fluorophosphatase (DPFase) from Loligo vulgaris" Blum, M-M.; Koglin, A.; Ruterjans, H.; Schoenborn, B.P.; Langan, P.; Chen, J.C.-H., Acta Crystallographica Section F, 63, 42-45, 2007.

"Synthesis, capillary crystallization and preliminary joint X-ray and neutron crystallographic study of Z-DNA without polyamine at low pH." Langan, P.; Li, X., Hanson, B.L.; Coates, L.; Mustyakimov, M. Acta Cryst. F .62, 453-456,2006.

"X-ray structure of ammonia cellulose I: new insights into the conversion of cellulose I to cellulose IIII" Wada, M.; Nishiyama, Y.; Langan, P. Macromolecule, 39, 2947-2952, 2006.

"Complementary neutron and ultrahigh X-ray diffraction studies of Escherichia coli Dihydrofolate reductase complexed with methotrexate." Bennett, B.; Langan, P.; Coates, L.; Mustyakimov, M.; Schoenborn, B.P.; Dealwis, C. PNAS, 103, 18493-18498, 2006.

"Location of the active-site hydrogen atoms enzymes: time-of-flight neutron diffraction" Katz, A.; Li, X.; Carrell, H.L.; Hanson, B.L.; Langan, P.; Coates, L.; Schoenborn, B.P.; Glusker, J.P.; Bunick, G.J. PNAS, 103, 8342-8346, 2006.

"Optimizing Neutron Protein Crystallography" Schoenborn, B.P.; Langan P. Proceedings of the 17th Meeting of the International Collaboration on Advanced Neutron Sources, LA-UR-06-3904, Volume III, 931-936, 2006

"Synchrotron X-ray structures of cellulose Ib and regenerated cellulose II at ambient temperature and 100K." Langan, P.; Sukumar, N.; Nishiyama, Y.; Chanzy, H. Cellulose, 12, 2005, 551-562.

"Design of the next generation neutron macromolecular diffractometer at the spallation neutron source." Schultz, A.J.; Thiyagarajan, P.; Hodges, J.P.; Rehm, C.; Myles, D.A.A.; Langan, P.; Mesecar, A.D. J. Appl. Cryst. 38, 2005, 964-974.

"Neutron Diffraction from Fibers" Langan, P; Crystallographic Reviews 11, 2005, 125-147.

"A Preliminary time-of-flight neutron diffraction study on amicyanin from Paracoccus denitrificans", Sukumar, N.; Langan, P.; Mathews, F.S.; Jones, L.H.; Thiyagarajan, P.; Schoenborn, B.P.; Davidson, V.L.; Acta Crystallographica D 61, 2005, 640-642.

"Cellulose IIII Crystal Structure and Hydrogen Bonding by Synchrotron X-ray and Neutron Fiber Diffraction", Wada, M.; Chanzy, H.; Nishiyama, Y.; Langan, P; Macromolecules, 2004, 37, 8548-8555.

"Protein Crystallography with spallation neutrons: the user facility at los alamos national laboratory" Langan, P; Greene, G.; Schoenborn, B.P.; J. App. Cryst. 37, 24-31, 2004.

"Protein Crystallography with spallation neutrons: Collecting and processing wavelength-resolved Laue protein  data" Langan, P.; Greene, G.;  J. App. Cryst. 37, 253-257  2004.

"A preliminary TOF neutron diffraction study of the W3Y single mutant of Rubredoxin from pyrococcus furiosus" Li, X.; Langan, P.; Bau, R.; Tsyba, I.; Jenny, F.E.; Adams, M.W.W.; Schoenborn, B.P.; Acta Cryst D. 60, 200-202 2004.

“A Preliminary Time-of-Flight Neutron Diffraction Study of S. rubriginosus D-Xylose Isomerase [EC5.3.1.5]” Acta Cryst.,  2004, D 60, 241-249.

"A preliminary TOF neutron diffraction study of the W3Y single mutant of Rubredoxin from pyrococcus furiosus" Langan, P.; Li, X.; Schoenborn, B.P.; Transactions of the American Crystallographic Association, 38,  2004.

“Protein Crystallography with Spallation Neutrons” Schoenborn, B.P.; Langan, P.; J. Synchr. Rad. 2004, 11, 80-82.

“The crystal structure and hydrogen bonding system in cellulose Ia from synchrotron X-ray and neutron fiber diffraction” Nishiyama, Y.; Sugiyama, J.; Chanzy, H.; Langan, P.; J. Am. Chem. Soc., 125, 14300-14306 2003.

“Periodic disordered regions in ramie cellulose microfibrils” Nishiyama & Langan, Biomacromolecules 2003, 4, 1013-1017.

“Advances in sample preparation and characterization for synchrotron X-ray and neutron diffraction studies of cellulose”, Nishiyama, Y.; Langan,P.; Chanzy, H.;  Fibre Diffraction Review 2003, 11, 75-78.

"The crystal structure and hydrogen bonding system in cellulose Ib from synchrotron X-ray and neutron fiber diffraction", Nishiyama, Y.; Chanzy, H.; Langan, P.; J. Am. Chem .Soc 2002, 124, 31, 9074-9082.

"Structural Characterisation of crystals of a-glycine during anomalous electrical behaviour", Langan, P.; Mason, S.A.; Myles, D.A.; Schoenborn, B.P.; Acta Cryst. B 2002, 58, 728-733.

"Synchrotron and X-ray Neutron fiber diffraction studies of cellulose polymoprhs", Nishiyama, Y.; Chanzy, H.; Wada, M.; Sugiyama, J.; Mazeau, K.; Forsyth, V.T.; Riekel, C.; Mueller, M.; Rasmussen, B.; Langan, P.; Advances in X-ray Analysis 2002, Volume 45, 385.

"Synchrotron and X-ray Neutron fiber diffraction studies of cellulose polymoprhs", Nishiyama, Y.; Chanzy, H.; Langan, P.; Polymer Preprints 2001, 42(2).

"Structural Studies of Biological & Synthetic polymers using X-ray and Neutron Diffraction", Forsyth, V.T.; Gardner, K.H.; Parrot, I.; Langan, P.; Polymer Preprints 2001 42(2).

"X-ray structure of mercerized cellulose II at 1A resolution", Langan, P.; Nishiyama, Y.; Chanzy, H.; Biomacromolecules 2001, Vol. 2, No. 2, 410-416.

"Modelling diffraction patterns from textured polycrystalline samples", Nishiyama, Y.; Langan, P.; Fiber Diffraction Review 2001, 9, 18-23.

“A low Temperature neutron diffraction study of Mn12 acetate.” Langan, P.; Robinson, R.; Brown, J.; Argyriou, D.; Hendrickson, D.; Christou, G.; Acta Cryst. C57 2001, 909-910.

"A novel optical insertion device for removing the time tail from spallation neutron sources", Langan, P.; Daemon, L.; Schoeborn, B.P.; Proc.  SPIE 2001, 4509, 66.

"Need for neutron diffraction instruments" Langan, P. & Schoenborn, B.P., Letter of Science v286 (#5442), 1089 (1999)

“A revised structure and hydrogen bonding scheme in cellulose II from a neutron fibre diffraction analysis” Langan, P.; Nishiyama, Y.; Chanzy, H.; J. Am. Chem. Soc. 1999, Vol. 121, No. 43, 9940-9946.

“Laue neutron diffraction studies of coenzyme cob(II)alamin”, Langan, P.; Jogl, G.; Lehmann, M.S.; Wilkinson, C.;  Kratky, C.;  Acta Cryst. D55 1999, 51-59.

“Cellulose structure studied by high resolution fibre neutron diffraction”, Nishiyama, Y.; Okana, T.;  Langan, P.; Chanzy, H.; Int. J. Biol. MacroMols. 1999, 26, 279-283.

“The crystal structure and hydrogen bonding system in cellulose from neutron diffraction data”, Langan, P.; Nishiyama, Y; Chanzy, H.; Fiber diffraction Review 1999, 8, 42-47.

"Protein, membrane, fiber crystallography with spallation neutrons", Schoenborn, B.P. & Langan, P., Biophysical Journal 1999, v76, A392 ().

“Neutron Laue diffraction in macromolecular crystallography”, Myles, D.; Bon, C.; Langan, P.; Cipriani; Castagna; Lehmann, M.S.; Wilkinson, C.; Physica B 1998, 241-243, 1122-1130.

“New developments in instrumentation for fibre diffraction experiments”, Shotton, M.; Pope, L.; Forsyth, V.T.; Denny, R.C.; Archer, J.; Langan, P.; Ye;  Boote, C.; J. App. Cryst. 1998, 31, 758-766..

“Indication of a phase transition in the C15 laves phase TaV2D1.8 at low temperature”, Kemali; Sun; Mercer; Fernandez; Ross; Langan, P; J. Material Science Letters 1998, 17, 153-155.

“Ordered water around deuterated A-DNA”, Pope, L.; Shotton, M.; Forsyth, V.T.; Langan, P.; Denny, R.C.; Giessen; Dauvergne;  Fuller, W.;  Physica B 1998, 241-243, 1156-1158.

“A high angle neutron diffraction study of B-DNA hydration”, Shotton, M.; Pope, L.; Forsyth, V.T.; Langan, P.; Grimm, H.; Ruprecht, A.; Denny, R.C.; Fuller, W.; Physica B 1998, 241-243, 1166-1168.

"Neutron fibre diffraction studies on instrument D19 at the ILL", Forsyth, V.T.; Shotton, M.W.; Pope, L.H.; Ye, H.; Boote, C.; Langan, P.; Denny, R.C.; Fuller, W.; Fibre Diffaction Review 1998, 7, 57-58.

“Instrument D19 at the Institut Laue Langevin: A high resolution diffractometer for single crystal and fibre diffraction studies.” Forsyth, V.T.; Shotton, M.W.; Ye, H.; Boote, C.; Langan, P.; Pope, L.H.; Denny, R.C.; Fibre Diffraction Review 1998, 7, 17-24.

"Improved structural data on native cellulose from neutron and synchrotron radiation fibre diffraction diagrams", Nishiyama, Y.; Okano, T.; Chanzy, H.; Langan, P.; Riekel, C.; Fibre Diffaction Review 1998, 7, 61-62.

“Neutron fibre diffraction: recent results at the ILL”, Langan, P., Physica B 1997, 234-235, 213-214.

“Neutron diffraction measurements on the C15 Laves phase TaV2DX”, Kemali; Mercer; Sun; Ross; Langan, P.; Physica B 1997, 234-235, 945-948.

 “Neutron diffraction studies of B-DNA hydration” Pope, L.;  Shotton, M.; Forsyth, V.T.; Langan, P.; Grimm, H.; Ruprecht, A.; Denny, R.C.; Fuller, W.; Fibre Diffraction Review 1997, 5.

“The distribution of water in hyaluronic acid”, Deriu, A.; Cavatorta; De Micheli; Ruprecht, A.; Langan, P.; Physica B 1997, 234-235, 215-216.

“High angle neutron fibre diffraction studies of the hydration of deuterated A-DNA”, Shotton, M.; Pope, L.; Forsyth, V.T.; Langan, P.; Denny, R.C.; Giesen; Dauvergne; Fuller, W.; J. of Biophys. Chem. 1997, 69, 85-96.

“Collecting and processing neutron fibre diffraction data from a single crystal diffractometer”, Langan, P.; Denny, R.C.; Mahendrasingam, A.; Mason, S.A.; Jaber, A.; J. App. Cryst. 1996,  29, 383-389.

“Attenuation corrections for x-ray and neutron fibre diffraction studies”, Langan, P.; Forsyth, V.T.; Mahendrasingam, A.; J. App. Cryst. 1996, 28, 49-52.

“DNA hydration by neutron diffraction”, Fuller, Forsyth, Mahendrasingam, Langan, Pigram, Mason & Wilson in Neutrons in Biology, Schoenborn & Knott (Eds) Plenum Press 1996, 345-358 ISBN 0-306-45368-1.

“TOF Laue fibre diffraction studies of perdueterated DNA”, Forsyth, Langan, Whally, Mahendrasingam, Wilson, Giesen, Dauvergne, Mason & Fuller in Neutrons in Biology Schoenborn & Knott (Eds) Plenum Press 1996, 359-367, ISBN 0-306-45368-1.

“Neutron diffraction studies of DNA hydration”, Langan, P.; Forsyth, V.T.; Mahendrasingam, A.; Giesen;  Dauvergne; Mason, S.A.; Wilson, C.C.; Fuller, W.; Physica B 1995, 213, 783-785.

“A high angle neutron fibre diffraction study of the distribution of water in the A-form of DNA”, Langan, P.; Forsyth, V.T.; Mahendrasingam, A.; Pigram, W.J.; Mason, S.A.; Fuller, W. J. Biomol. Str. Dyn. 1992, 10, 489-503.

“A neutron diffraction study of the distribution of water in the A-form of DNA”, Langan, P.; Forsyth, V.T.; Mahendrasingam, A.;  Alexeev, D.; Fuller, W.;  Mason, S.A.; Physica B 1992, 180 and 181, 759-761.

“Complementary x-ray and neutron diffraction studies of the distribution of water and cations around the A-form of DNA” Langan, P.; Forsyth, V.T.; Mahendrasingam, A.; Fuller, W.; Mason, S.A.; Water Biomol. Inter., Italian Phys Soc. 1992, 235-238.

“The distribution of water and ions around D-DNA”, Forsyth, V.T.; Langan, P.; Mahendrasingam, A.; Fuller, W.;  Mason, S.A.; Water Biomol. Inter., Italian Phys Soc. 1992, 231-234.

 “Neutron diffraction studies of the structure of PEEK”, Mahendrasingam, M.; Al-Hayalee, Y.; Forsyth, V.T.; Langan, P.; Fuller, W.; Oldman, R.; Blundell, T.; Mason, S.A. Physica B 1992, 180&181, 528-530.

“High angle neutron fibre diffraction studies of the distribution of water around the D-form of DNA”, Forsyth, V.T.; Mahendrasingam, A.; Langan, P.; Al-Hayalee, Y.; Alexeev, A.; Pigram, W.; Fuller, W.; Mason, S.A.; Physica B 1992, 180&181, 737-739.

“The determination of the location of ions and water around the DNA double helix”, Forsyth, V,T.; Mahendrasingam, A.; Stevens, E.; Langan, P.; Pigram, W.; Mason, S.A.; Fuller, W.; “Progress in X-ray and Synchrotron Radiation Research” 1990, 25 987-990.

“X-ray and neutron high angle fibre diffraction studies in the determination of the hydration and ionic structure around DNA”, Forsyth, V.T.; Mahendrasingam, A.; Langan, P.; Pigram, W.; Stevens, E.; Al-Hayalee, Y.; Bellamy, K.; Greenall, R.; Mason, S.A.; Fuller, W.; Inst. Phys. Ser. No 101 1990, 237-248.

“The location of water around DNA”, Fuller, W.; Forsyth, V.T.; Mahendrasingam, A.; Greenall, R.; Langan, P,; Bellamy, K.; Al-Hayalee, Y.; Mason, S.A.; Physica B 1989, 156&157, 468-470.

Tecnical and review articles

"Lujan Center in the SNS Era" Baker et al, Los Alamos National Laboratory publication LA-UR-06-8789, 2006.

"Methods in Neutron Protein Crystallography" Langan, ACA Reflections, 2006, Number 4,  36.

"Finding out how enzyme work" Langan, P., Los Alamos Science: Lance into the future, 2006, No. 30, LA-UR-06-0515 186-195.

Cellulosic Bioethanol" Langan, P., Mancino, A. Los Alamos Energy Security LALP-06-044, 2006, Vol 2, No. 2. Pages, 1, 6, 7, 13.

"Advances in Neutron Fiber Diffraction" Langan, in ACA Reflections 2005, Number 3, 30-31.

"New facilities expand protein crystallography opportunities" Langan, P., Schoenborn, B.P. 2004, Physics Today, April, v57, no. 4, 19-19.

"The protein crystallography station at Los Alamos" Langan, P.; Schoenborn, B.P. 2003, American Crystallographic Association Newsletter, 2, 28-29

"Protein Crystallography Station-Commissioned and ready for use" Langan, P., Schoenborn, B.P. LANSCE division technology review 2002, LALP-02-105.

"Why do trees stand up?" in Neutrons and Life published by Insitut Laue-Langavein, SCO, Bp156-38042 Grenoble Cedex, France, Chanzy, H., Langan, P., Nishiyama, N. 2001, page 6

"Protein Crystallography Station-Solving Protein Structures with Innovative time-of-flight Neutron Diffraction Techniques." Langan, P., Schoenborn, B.P. LANSCE division technology review 2001, LALP-01-183.

"New insights into cellulose structure", Chanzy, H., Langan, P., Nishiyama, N., in Exploring Matter with Neutrons, published by Insitut Laue-Langavein, SCO, Bp156-38042 Grenoble Cedex France, Edition 2000, page 6.

“New Directions in Neutron Scattering Instrumentation for Structural Biology”, Langan, P., Neutron News 1999, Vol. 10, No. 1, 8-10

"Experimental station aims to open in 2001" Schoenborn, B.P., Langan, P in Dateline Los Alamos, LALP 99-1-12, 1999, 14-15.

“Structure and dynamics of biomolecules”, Buettner, Ferrand, Langan, Timmins & Cusack (Eds), Adenine Press, 1997, ISBN 0-940030-49-7.

“Test of the Laue diffractometer (LADI) image plate detector on D19”, Langan, Myles, Lehmann, Wilkinson & Mason, 1997, Institut Laue Langevin, ILL97LAO1T.

“McFibre: Software for analysing data collected on D19 in fibre precession geometry”, Shotton & Langan 1995, Institut Laue Langevin, ILL95SH12T.

“High angle fibre diffraction studies of DNA”, Forsyth, V.T.; Langan, P.; Mahendrasingam, A.; Fuller, W.; Mason, S.A.;  Neutron News 1992, 3, 21-24.

Copyrights

C-06, 104 Patch for CNS; nCNS an Open source distribution patch for CNS for macromolecular structure refinement. Langan, P. & Mustyakimov, M. 2007

 

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