Optimised PDB entry 3cmm



Warnings!

Structure
SpacegroupP 21 21 21
Cell dimensionsa: 115.363 Åb: 118.564 Åc: 207.567 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.70 Å

Experimental data
ReflectionsAll: 77601Test set: 3908 (5.0%)
Resolution range47.54 Å2.70 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19100.19920.20150.1875
R-free0.24700.19530.22800.2206
σR-free 0.00310.00360.0035
Z(R-free) 14.103.831.26

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.453-0.346-0.353
2nd generation packing quality1-0.910-0.656-0.592
Ramachandran plot appearance1-1.635-0.522-0.556
Chi-1/Chi-2 rotamer normality1-3.362-1.585-1.144
Backbone conformation10.3230.3690.241
Bond length RMS Z-score20.5010.4340.511
Bond angle RMS Z-score20.6680.6920.749
Total number of bumps31999071
Unsatisfied H-bond donors/acceptors3168160133
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 residues36
Significantly deteriorated residues15
Changes of all residuesPlot

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