Optimised PDB entry 4kan



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 81.126 Åb: 91.158 Åc: 91.843 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.51 Å

Experimental data
ReflectionsAll: 103305Test set: 5160 (5.0%)
Resolution range41.01 Å1.51 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.16800.15630.14320.1461
R-free0.19700.18270.17580.1785
σR-free 0.00250.00240.0025
Z(R-free) 17.5613.2513.32

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.274-0.279-0.265
2nd generation packing quality1-1.799-1.834-1.705
Ramachandran plot appearance10.4390.3990.472
Chi-1/Chi-2 rotamer normality1-0.757-0.467-0.480
Backbone conformation1-0.224-0.224-0.235
Bond length RMS Z-score20.3800.6310.663
Bond angle RMS Z-score20.6060.7660.778
Total number of bumps3161713
Unsatisfied H-bond donors/acceptors3242721
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 residues69
Significantly deteriorated residues2
Changes of all residuesPlot

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