Data Item _refine.overall_SU_ML

General

Item name
_refine.overall_SU_ML
Category name
refine
Attribute name
overall_SU_ML
Required in PDB entries
no
Used in current PDB entries
Yes, in about 55.7 % of entries

Item Description

The overall standard uncertainty (estimated standard deviation) of the positional parameters based on a maximum likelihood residual. The overall standard uncertainty (sigmaX)2 gives an idea of the uncertainty in the position of averagely defined atoms (atoms with B values equal to average B value) 3 N_a (sigmaX)2 = ----------------------------------------------------- 8 pi2 sumi {[1/Sigma - (E_o)2 (1-m2)](SUM_AS)s2} SUM_AS = (sigma_A)2/Sigma2) N_a = number of atoms Sigma = (sigma_{E;exp})2 + epsilon [1-{sigma_A)2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f2 Sigma_N = sum_{atoms in crystal} f2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of the diffracting plane summation is over all reflections included in refinement Ref: (sigma_A 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 ML 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. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html

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]+)?

Aliases

Alias Item Name Dictionary Name Dictionary Version
_refine.ebi_Overall_ESU_ML ebi_extensions 1.0