Optimised PDB entry 1klg



Structure
SpacegroupH 3
Cell dimensionsa: 172.986 Åb: 172.986 Åc: 121.435 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.40 Å

Experimental data
ReflectionsAll: 49397Test set: 2485 (5.0%)
Resolution range36.66 Å2.40 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20600.22830.19090.1870
R-free0.24600.26230.23250.2269
σR-free 0.00530.00470.0046
Z(R-free) 3.300.320.50

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.182-0.080-0.024
2nd generation packing quality1-1.714-1.308-1.132
Ramachandran plot appearance1-2.004-0.249-0.223
Chi-1/Chi-2 rotamer normality1-3.443-2.801-2.226
Backbone conformation1-0.118-0.125-0.013
Bond length RMS Z-score20.3490.5940.576
Bond angle RMS Z-score20.6780.8320.804
Total number of bumps31043432
Unsatisfied H-bond donors/acceptors3363126
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 residues210
Significantly deteriorated residues0
Changes of all residuesPlot

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