Data Item _refine.pdbx_overall_ESU_B

General

Item name
_refine.pdbx_overall_ESU_B
Category name
refine
Attribute name
pdbx_overall_ESU_B
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

Overall estimated standard uncertainties of thermal parameters based on Maximum likelihood residual. Overall ESU gives an idea about uncertainties of B-values of averagely defined atoms (atoms with B-values equal to average B-value) N_a (sigma_B)2 = 8 ---------------------------------------------- sumi {(1/Sigma - (E_o)2 (1-m2)(SUM_AS)s4} 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 = is form factor of atoms delta_x = expected error m = is figure of merit of phases of reflection included in summation delta_x expected error s = reciprocal space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Reference for sigma_A estimation: "Refinement of Macromolecular Structures by the Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 Reference for ESU_ML estimation: "Simplified error estimation a la Cruickshank in macromolecular crystallography", Murshudov G.N. & Dodson E.J. in the "CCP4 Newsletter on protein crystallography" Number 33 ed. M.Winn

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]+)?
Internal data item
Yes

Aliases

Alias Item Name Dictionary Name Dictionary Version
_refine.ebi_overall_ESU_B cif_rcsb.dic 1.1