How good are my data and what is the resolution?

被引:3625
作者
Evans, Philip R. [1 ]
Murshudov, Garib N. [1 ]
机构
[1] MRC, Mol Biol Lab, Cambridge CB2 0QH, England
来源
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY | 2013年 / 69卷
关键词
X-RAY DATA; DATA QUALITY; R-FACTOR; DIFFRACTION; REFINEMENT;
D O I
10.1107/S0907444913000061
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
Following integration of the observed diffraction spots, the process of 'data reduction' initially aims to determine the point-group symmetry of the data and the likely space group. This can be performed with the program POINTLESS. The scaling program then puts all the measurements on a common scale, averages measurements of symmetry-related reflections (using the symmetry determined previously) and produces many statistics that provide the first important measures of data quality. A new scaling program, AIMLESS, implements scaling models similar to those in SCALA but adds some additional analyses. From the analyses, a number of decisions can be made about the quality of the data and whether some measurements should be discarded. The effective 'resolution' of a data set is a difficult and possibly contentious question (particularly with referees of papers) and this is discussed in the light of tests comparing the data-processing statistics with trials of refinement against observed and simulated data, and automated model-building and comparison of maps calculated with different resolution limits. These trials show that adding weak high-resolution data beyond the commonly used limits may make some improvement and does no harm.
引用
收藏
页码:1204 / 1214
页数:11
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