The proposal is for continued development of the HKL suite of programs Denzo/Scalepack/XDisplayF for data reduction and scaling of x-ray diffraction data. New areas for development fall in three categories. Advancing the solution of the phase problem will be addressed by optimization of single-wavelength anomalous dispersion from sulfur, use of nonisomorphism as a source of phase information, and implementation of a method for calibration for CCD detectors, a generalized absorption correction, and a new interface for phasing tree analysis. Continued development of methods for improving data quality will be aimed at obtaining useful diffraction data from less than optimal crystals. The third area for development will be in standardizing optimal data collection strategies and data archiving.
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| Bromberg, Raquel; Grishin, Nick V; Otwinowski, Zbyszek (2016) Phylogeny Reconstruction with Alignment-Free Method That Corrects for Horizontal Gene Transfer. PLoS Comput Biol 12:e1004985 |
| Lee, Jyh-Yeuan; Kinch, Lisa N; Borek, Dominika M et al. (2016) Crystal structure of the human sterol transporter ABCG5/ABCG8. Nature 533:561-4 |
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| Dobosz-Bartoszek, Malgorzata; Pinkerton, Mark H; Otwinowski, Zbyszek et al. (2016) Crystal structures of the human elongation factor eEFSec suggest a non-canonical mechanism for selenocysteine incorporation. Nat Commun 7:12941 |
| Li, Wenlin; Schaeffer, R Dustin; Otwinowski, Zbyszek et al. (2016) Estimation of Uncertainties in the Global Distance Test (GDT_TS) for CASP Models. PLoS One 11:e0154786 |
| Alkire, R W; Rotella, F J; Duke, N E C et al. (2016) Taking a look at the calibration of a CCD detector with a fiber-optic taper. J Appl Crystallogr 49:415-425 |
| Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta et al. (2016) Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations. Acta Crystallogr D Struct Biol 72:266-80 |
| Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz (2016) The young person's guide to the PDB. Postepy Biochem 62:242-249 |
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