PDB entry 4brk



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 80.600 Åb: 82.967 Åc: 109.578 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.50 Å

Experimental data
ReflectionsAll: 117316Test set: 1183 (1.0%)
Resolution range27.41 Å1.50 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.12880.12560.12560.1691
R-free0.17790.17130.17130.1861
σR-free 0.0050NA0.0054
R-free Z-score -5.50NA1.39

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.1930.1930.165
2nd generation packing quality1-1.668-1.668-1.723
Ramachandran plot appearance1-0.229-0.2290.071
Chi-1/Chi-2 rotamer normality1-0.141-0.1410.102
Backbone conformation1-0.083-0.0830.019
Bond length RMS Z-score20.9400.9400.514
Bond angle RMS Z-score20.9180.9180.757
Total number of bumps3626250
Unsatisfied H-bond donors/acceptors3296463
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues19
Significantly deteriorated residues485672
Changes of all residuesPlot Plot

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