PMID- 23793146
OWN - NLM
STAT- MEDLINE
DA  - 20130624
DCOM- 20131017
LR  - 20140220
IS  - 1399-0047 (Electronic)
IS  - 0907-4449 (Linking)
VI  - 69
IP  - Pt 7
DP  - 2013 Jul
TI  - How good are my data and what is the resolution?
PG  - 1204-14
LID - 10.1107/S0907444913000061 [doi]
AB  - 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.
FAU - Evans, Philip R
AU  - Evans PR
AD  - MRC Laboratory of Molecular Biology, Hills Road, Cambridge CB2 0QH, England.
      pre@mrc-lmb.cam.ac.uk
FAU - Murshudov, Garib N
AU  - Murshudov GN
LA  - eng
GR  - MC_U105178845/Medical Research Council/United Kingdom
GR  - MC_UP_A025_1012/Medical Research Council/United Kingdom
GR  - U105178845/Medical Research Council/United Kingdom
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20130613
PL  - United States
TA  - Acta Crystallogr D Biol Crystallogr
JT  - Acta crystallographica. Section D, Biological crystallography
JID - 9305878
SB  - IM
MH  - *Algorithms
MH  - Anisotropy
MH  - Computer Simulation
MH  - *Crystallography, X-Ray
MH  - *Data Interpretation, Statistical
MH  - *Image Interpretation, Computer-Assisted
MH  - Models, Molecular
MH  - Software
PMC - PMC3689523
OID - NLM: PMC3689523
OTO - NOTNLM
OT  - data reduction
OT  - data scaling
OT  - data statistics
OT  - software
EDAT- 2013/06/26 06:00
MHDA- 2013/10/18 06:00
CRDT- 2013/06/25 06:00
PHST- 2012/09/07 [received]
PHST- 2013/01/02 [accepted]
PHST- 2013/06/13 [epublish]
AID - S0907444913000061 [pii]
AID - 10.1107/S0907444913000061 [doi]
PST - ppublish
SO  - Acta Crystallogr D Biol Crystallogr. 2013 Jul;69(Pt 7):1204-14. doi:
      10.1107/S0907444913000061. Epub 2013 Jun 13.

PMID- 21460446
OWN - NLM
STAT- MEDLINE
DA  - 20110404
DCOM- 20110627
LR  - 20141105
IS  - 1399-0047 (Electronic)
IS  - 0907-4449 (Linking)
VI  - 67
IP  - Pt 4
DP  - 2011 Apr
TI  - An introduction to data reduction: space-group determination, scaling and
      intensity statistics.
PG  - 282-92
LID - 10.1107/S090744491003982X [doi]
AB  - This paper presents an overview of how to run the CCP4 programs for data
      reduction (SCALA, POINTLESS and CTRUNCATE) through the CCP4 graphical interface
      ccp4i and points out some issues that need to be considered, together with a few 
      examples. It covers determination of the point-group symmetry of the diffraction 
      data (the Laue group), which is required for the subsequent scaling step,
      examination of systematic absences, which in many cases will allow inference of
      the space group, putting multiple data sets on a common indexing system when
      there are alternatives, the scaling step itself, which produces a large set of
      data-quality indicators, estimation of |F| from intensity and finally examination
      of intensity statistics to detect crystal pathologies such as twinning. An
      appendix outlines the scoring schemes used by the program POINTLESS to assign
      probabilities to possible Laue and space groups.
FAU - Evans, Philip R
AU  - Evans PR
AD  - MRC Laboratory of Molecular Biology, Cambridge, England. pre@mrc-lmb.cam.ac.uk
LA  - eng
GR  - BB/F020228/1/Biotechnology and Biological Sciences Research Council/United
      Kingdom
GR  - MC_G0900846/Medical Research Council/United Kingdom
GR  - MC_U105178845/Medical Research Council/United Kingdom
PT  - Journal Article
DEP - 20110318
PL  - England
TA  - Acta Crystallogr D Biol Crystallogr
JT  - Acta crystallographica. Section D, Biological crystallography
JID - 9305878
SB  - IM
MH  - Crystallography, X-Ray/*methods
MH  - *Numerical Analysis, Computer-Assisted
MH  - Probability
MH  - Software
PMC - PMC3069743
OID - NLM: PMC3069743
EDAT- 2011/04/05 06:00
MHDA- 2011/06/28 06:00
CRDT- 2011/04/05 06:00
PHST- 2010/08/04 [received]
PHST- 2010/10/05 [accepted]
PHST- 2011/03/18 [epublish]
AID - S090744491003982X [pii]
AID - 10.1107/S090744491003982X [doi]
PST - ppublish
SO  - Acta Crystallogr D Biol Crystallogr. 2011 Apr;67(Pt 4):282-92. doi:
      10.1107/S090744491003982X. Epub 2011 Mar 18.