Optimised 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 re-refinementAfter re-refinement and rebuilding
R0.12880.12490.12490.1642
R-free0.17790.17100.17100.1854
σR-free 0.0050NA0.0054
Z(R-free) -5.60NA0.48

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1170.1170.060
2nd generation packing quality1-1.952-1.952-2.008
Ramachandran plot appearance1-0.476-0.476-0.193
Chi-1/Chi-2 rotamer normality1-0.886-0.886-0.793
Backbone conformation1-0.364-0.364-0.332
Bond length RMS Z-score20.9400.9400.795
Bond angle RMS Z-score20.9180.9180.920
Total number of bumps3323221
Unsatisfied H-bond donors/acceptors3303535
LinkLinkLink

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


Density map fit (real-space correlation coefficient)
Significantly improved residues2
Significantly deteriorated residues477
Changes of all residuesPlot

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