Optimised PDB entry 4k99



Structure
SpacegroupI 2 2 2
Cell dimensionsa: 85.124 Åb: 97.613 Åc: 131.372 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.95 Å

Experimental data
ReflectionsAll: 47481Test set: 2000 (4.2%)
Resolution range39.18 Å1.84 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17600.29330.17780.1766
R-free0.21200.33540.21390.2073
σR-free 0.00750.00480.0046
Z(R-free) 1.67-0.630.48

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality11.6751.7151.718
2nd generation packing quality1-1.137-1.076-0.865
Ramachandran plot appearance1-0.625-0.655-0.586
Chi-1/Chi-2 rotamer normality1-1.371-1.312-0.811
Backbone conformation12.7002.7212.679
Bond length RMS Z-score20.4660.7400.709
Bond angle RMS Z-score20.7820.8970.869
Total number of bumps3825745
Unsatisfied H-bond donors/acceptors311910
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 residues64
Significantly deteriorated residues9
Changes of all residuesPlot

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