Data Item _refine.overall_SU_R_free

General

Item name
_refine.overall_SU_R_free
Category name
refine
Attribute name
overall_SU_R_free
Required in PDB entries
no
Used in current PDB entries
Yes, in about 3.0 % of entries

Item Description

The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the free R value. The overall standard uncertainty gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)2 = 0.65 ----- (R_free)2 (D_min)2 C(-2/3) N_o N_a = number of atoms N_o = number of reflections included in refinement R_free = conventional free crystallographic R value calculated using reflections not included in refinement D_min = 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

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_Rfree ebi_extensions 1.0