Optimizing the error term in direct-method SAD phasing

The probability formula of the direct‐method SAD (single‐wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280–284) contains an error term which is related to the lack‐of‐closure error. This error term is used as a weighting function in the phase derivation a...

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Bibliographic Details
Published in:Acta crystallographica. Section D, Biological crystallography. Biological crystallography., 2004-11, Vol.60 (11), p.1987-1990
Main Authors: Wang, J. W., Chen, J. R., Gu, Y. X., Zheng, C. D., Jiang, F., Fan, H. F.
Format: Article
Language:English
Subjects:
Algorithms
Animals
Crystallography, X-Ray - methods
direct methods
Humans
lack-of-closure error
Models, Molecular
Probability
Protein Structure, Tertiary
Proteins - chemistry
Research Design
SAD phasing
Software
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Summary:The probability formula of the direct‐method SAD (single‐wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280–284) contains an error term which is related to the lack‐of‐closure error. This error term is used as a weighting function in the phase derivation and in the subsequent calculation of electron‐density maps. Previously, there has been a constant in the error term that has had to be determined empirically for each particular case. It has been found that improper choice of the constant often leads to failure of the direct‐method SAD phasing. The problem is resolved by introducing a modified error term and a method of automatically tuning the associated scaling factor.
ISSN:1399-0047
0907-4449
1399-0047
DOI:10.1107/S0907444904023856