Optimised PDB entry 4e41



Structure
SpacegroupC 1 2 1
Cell dimensionsa: 126.133 Åb: 175.611 Åc: 88.646 Å
α: 90.00°β: 110.75°γ: 90.00°
Resolution2.60 Å

Experimental data
ReflectionsAll: 61647Test set: 3102 (5.0%)
Resolution range27.35 Å2.41 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19700.24730.18030.1782
R-free0.26400.29890.22800.2241
σR-free 0.00540.00410.0040
Z(R-free) 9.967.107.50

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1390.2700.284
2nd generation packing quality1-1.135-0.832-0.701
Ramachandran plot appearance1-1.164-0.537-0.329
Chi-1/Chi-2 rotamer normality1-3.398-2.481-1.942
Backbone conformation10.4470.6180.606
Bond length RMS Z-score20.5680.5720.564
Bond angle RMS Z-score20.7150.8050.785
Total number of bumps31757856
Unsatisfied H-bond donors/acceptors3102107110
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 residues198
Significantly deteriorated residues3
Changes of all residuesPlot

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