Optimised PDB entry 4h1q



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 44.140 Åb: 48.660 Åc: 67.920 Å
α: 90.00°β: 102.55°γ: 90.00°
Resolution1.59 Å

Experimental data
ReflectionsAll: 36921Test set: 1846 (5.0%)
Resolution range43.09 Å1.59 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17000.17430.16050.1589
R-free0.21100.20900.19720.1974
σR-free 0.00490.00460.0046
Z(R-free) -0.27-1.30-1.76

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.971-1.998-1.991
2nd generation packing quality1-2.739-2.686-2.572
Ramachandran plot appearance1-0.683-0.535-0.467
Chi-1/Chi-2 rotamer normality1-1.650-0.360-0.179
Backbone conformation1-1.043-0.987-1.034
Bond length RMS Z-score20.3540.9270.899
Bond angle RMS Z-score20.6591.0000.983
Total number of bumps3171411
Unsatisfied H-bond donors/acceptors3272326
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 residues38
Significantly deteriorated residues2
Changes of all residuesPlot

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