Data Item _refine.pdbx_overall_ESU_B


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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

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float item types are the subset of numbers that are the floating numbers.
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Alias Item Name Dictionary Name Dictionary Version
_refine.ebi_overall_ESU_B cif_rcsb.dic 1.1