Data Item _refine.overall_SU_R_Cruickshank_DPI

General

Item name
_refine.overall_SU_R_Cruickshank_DPI
Category name
refine
Attribute name
overall_SU_R_Cruickshank_DPI
Required in PDB entries
no
Used in current PDB entries
Yes, in about 6.1 % 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. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html

Additional Descriptive Information for Depositors

 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)

Data Type

Data type code
float
Data type detail
float item types are the subset of numbers that are the floating numbers.
Primitive data type code
numb
Regular expression
-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?

Advisory Boundary Conditions

Minimum Value Maximum Value
0 0.7