Optimised PDB entry 3brd



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 60.153 Åb: 98.866 Åc: 126.313 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.21 Å

Experimental data
ReflectionsAll: 36498Test set: 1819 (5.0%)
Resolution range39.86 Å2.21 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20800.26080.19530.1956
R-free0.25700.29540.23790.2407
σR-free 0.00690.00560.0056
Z(R-free) 4.250.930.50

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.176-0.191-0.169
2nd generation packing quality1-1.741-1.602-1.455
Ramachandran plot appearance1-1.472-1.517-1.700
Chi-1/Chi-2 rotamer normality1-4.677-3.945-3.054
Backbone conformation10.6130.4640.409
Bond length RMS Z-score20.8810.5270.515
Bond angle RMS Z-score21.1010.8020.778
Total number of bumps3534039
Unsatisfied H-bond donors/acceptors3373028
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 residues268
Significantly deteriorated residues2
Changes of all residuesPlot

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