Validate Structure Factor Diffraction Data with SF-Tool

08/30

SF-Tool is a streamlined, web-based tool for validating structure factor diffraction data files.  The latest release includes support for neutron and hybrid experiments; incorporates checks from REFMAC¹, PHENIX², and SFCHECK³; and converts multiple data sets into a single mmCIF file.

Visit sf-tool.rcsb.org to:

• Validate model coordinates against structure factor data for X-ray and neutron data
• Easily convert structure factor files between different formats (mmCIF, MTZ, CNS/CNX, XPLOR, SHELX, TNT, HKL2000, SCALEPACK, D*Trek, SAINT, and more)
• Check for and validate twinned or detwinned data

Documentation for this program is available. Questions, comments, and suggestions should be sent to [email protected].

¹Refinement of Macromolecular Structures by the Maximum-Likelihood Method. G.N. Murshudov, A.A. Vaguine, E.J.Dodson (1997) Acta Cryst. D53: 240-255.

²PHENIX: a comprehensive Python-based system for macromolecular structure solution. P. D. Adams, P. V. Afonine, G. Bunkóczi, V. B. Chen, I. W. Davis, N. Echols, J. J. Headd, L.-W. Hung, G. J. Kapral, R. W. Grosse-Kunstleve, A. J. McCoy, N. W. Moriarty, R. Oeffner, R. J. Read, D. C. Richardson, J. S. Richardson, T. C. Terwilliger, P. H. Zwart (2010) Acta Cryst. D66: 213-221

³SFCHECK: a unified set of procedures for evaluating the quality of macromolecular structure-factor data and their agreement with the atomic model. A.A. Vaguine, J. Richelle, S.J. Wodak (1999) Acta Cryst. D55: 191-205.

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