Data Item _refine.overall_SU_R_Cruickshank_DPI


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Required in PDB entries
Used in current PDB entries
Yes, in about 4.2 % of entries

Item Description

The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). The overall standard uncertainty (sigmaB) 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 = 0.65 ---------- (Rvalue)2 (Dmin)2 C-2/3 (No-Np) Na = number of atoms included in refinement No = number of observations Np = number of parameters refined Rvalue = conventional crystallographic R value Dmin = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. 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