Data Item _refine.overall_SU_B


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Required in PDB entries
Used in current PDB entries
Yes, in about 34.9 % of entries

Item Description

The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum-likelihood residual. The overall standard uncertainty (sigmaB)2 gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). Na (sigmaB)2 = 8 ---------------------------------------------- sumi {[1/Sigma - (Eo)2 (1-m2)](SUM_AS)s4} Na = number of atoms Eo = normalized structure factors m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector SUM_AS = (sigmaA)2/Sigma2 Sigma = (sigma{E;exp})2 + epsilon [1-(sigmaA)2] sigma{E;exp} = experimental uncertainties of normalized structure factors sigmaA = <cos 2 pi s deltax> SQRT(SigmaP/SigmaN) estimated using maximum likelihood SigmaP = sum{atoms in model} f2 SigmaN = sum{atoms in crystal} f2 f = atom form factor deltax = expected error epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigmaA estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU B estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39.

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float item types are the subset of numbers that are the floating numbers.
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Regular expression