Optimised PDB entry 3bun



Structure
SpacegroupP 6
Cell dimensionsa: 122.851 Åb: 122.851 Åc: 55.537 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.00 Å

Experimental data
ReflectionsAll: 31328Test set: 2128 (6.8%)
Resolution range32.57 Å2.00 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20100.20070.15590.1497
R-free0.24200.23430.19900.1839
σR-free 0.00510.00430.0040
Z(R-free) 1.55-2.53-0.80

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.0560.0880.132
2nd generation packing quality1-0.908-0.5540.104
Ramachandran plot appearance1-1.179-0.1020.025
Chi-1/Chi-2 rotamer normality1-3.549-2.475-1.273
Backbone conformation1-1.501-1.467-1.229
Bond length RMS Z-score20.5040.6420.573
Bond angle RMS Z-score20.6600.8430.767
Total number of bumps333219
Unsatisfied H-bond donors/acceptors3231619
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 residues205
Significantly deteriorated residues0
Changes of all residuesPlot

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