Optimised PDB entry 1kgs



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 34.570 Åb: 71.267 Åc: 54.605 Å
α: 90.00°β: 106.56°γ: 90.00°
Resolution1.50 Å

Experimental data
ReflectionsAll: 40444Test set: 2026 (5.0%)
Resolution range20.00 Å1.50 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17900.18090.13980.1389
R-free0.21000.21180.17730.1780
σR-free 0.00470.00390.0040
Z(R-free) 9.835.675.03

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.4960.2480.481
2nd generation packing quality1-0.297-0.826-0.266
Ramachandran plot appearance10.9861.3261.466
Chi-1/Chi-2 rotamer normality1-0.5020.6970.583
Backbone conformation1-0.495-0.666-0.318
Bond length RMS Z-score20.7230.9150.905
Bond angle RMS Z-score20.9120.9880.998
Total number of bumps318710
Unsatisfied H-bond donors/acceptors3464
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 residues118
Significantly deteriorated residues0
Changes of all residuesPlot

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