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Most Cited Journal Articles 2004-Chemistry and Related

Following is a CAS database record representing a highly cited journal article.

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CAS subject entries for this document include: Macromolecular compounds; Computer application; Computer program; and 4 additional concepts.

CAPLUS COPYRIGHT 2005 ACS on STN

TITLE:	Processing of x-ray diffraction data collected in oscillation mode
AUTHOR(S):	Otwinowski, Zbyszek; Minor, Wladek
CORPORATE SOURCE:	Department of Biochemistry, Southwestern Medical Center, University of Texas Health Sciences Center, Dallas, TX, 55235, USA
SOURCE:	Methods in Enzymology (1997), 276(Macromolecular Crystallography, Part A), 307-326 CODEN: MENZAU; ISSN: 0076-6879
PUBLISHER:	Academic
LANGUAGE:	English

ABSTRACT:
Macromol. crystallog. is an iterative process. Rarely do the first crystals provide all the necessary data to solve the biol. problem being studied. Each step benefits from experience learned in previous steps. To monitor the progress, the HKL package provides 2 tools: (1) statistics, both weighted (.chi.2) and unweighted (R-merge), are provided, and the Bayesian reasoning and multicomponent error model facilitates obtaining the proper error ests. and (2) visualization of the process plays a double role by helping the operator to confirm that the process of data redn., including the resulting statistics, is correct, and allowing one to evaluate problems for which there are no good statistical criteria. Visualization also provides confidence that the point of diminishing returns in data collection and redn. has been reached. At that point, the effort should be directed to solving the structure. The methods presented here have been applied to solve a large variety of problems, from inorg. mols. with 5 .ANG. unit cell to rotavirus of 700 .ANG. diam. crystd. in 700 .times. 1000 .times. 1400 .ANG. cell. Overall quality of the method was tested by many researchers by successful application of the programs to MAD structure detns.