Measurement errors and their consequences in protein crystallography.

This article analyzes the relative impact of various types of measurement uncertainties on different stages of structure determination. The treatment of errors is an important part of the experimental process and becomes critical when data quality is barely sufficient to solve and/or answer detailed questions about the structure. The sources and types of experimental errors are described and methods of minimizing their impact are discussed. Practical calculations of sigma estimates in DENZO and SCALEPACK are presented.

[1]  G. Langlet,et al.  International Tables for Crystallography , 2002 .

[2]  Sandor L. Barna,et al.  Calibration procedures for charge-coupled device x-ray detectors , 1999 .

[3]  C. Katayama.  An analytical function for absorption correction , 1986 .

[4]  A. Leslie,et al.  Processing and post-refinement of oscillation camera data , 1979 .

[5]  Rory A. Fisher,et al.  Statistical methods and scientific inference. , 1957 .

[6]  R. A. Fisher,et al.  Statistical methods and scientific inference. , 1957 .

[7]  R. Blessing.  Outlier Treatment in Data Merging , 1997 .

[8]  Z. Otwinowski,et al.  Multiparametric scaling of diffraction intensities. , 2003, Acta crystallographica. Section A, Foundations of crystallography.

[9]  J. S. Rollett,et al.  On the relative scaling of X-ray photographs , 1965 .

[10]  Z. Otwinowski,et al.  [20] Processing of X-ray diffraction data collected in oscillation mode. , 1997, Methods in enzymology.

[11]  S. French,et al.  On the treatment of negative intensity observations , 1978 .

[12]  R Diamond,et al.  Profile analysis in single crystal diffractometry. , 1969, Acta crystallographica. Section A, Crystal physics, diffraction, theoretical and general crystallography.

[13]  良二 上田.  J. Appl. Cryst.の発刊に際して , 1970 .

[14]  M. Schiffer,et al.  On the scaling of X‐ray photographs , 1967 .

[15]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[16]  T. Yeates,et al.  [22] Detecting and overcoming crystal twinning. , 1997, Methods in enzymology.

[17]  Michael G. Rossmann,et al.  Processing oscillation diffraction data for very large unit cells with an automatic convolution technique and profile fitting , 1979 .