Optimised PDB entry 4imt



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 51.658 Åb: 110.723 Åc: 163.713 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.20 Å

Experimental data
ReflectionsAll: 48413Test set: 2434 (5.0%)
Resolution range40.64 Å2.20 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19900.20020.20910.2083
R-free0.24800.24910.23590.2381
σR-free 0.00500.00480.0048
Z(R-free) 1.867.086.40

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.942-0.787-0.755
2nd generation packing quality1-1.351-1.105-1.154
Ramachandran plot appearance1-2.013-0.525-0.404
Chi-1/Chi-2 rotamer normality1-3.947-2.347-2.155
Backbone conformation1-1.627-1.450-1.489
Bond length RMS Z-score20.7310.4270.429
Bond angle RMS Z-score20.7840.6710.665
Total number of bumps31194946
Unsatisfied H-bond donors/acceptors3687773
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 residues4
Significantly deteriorated residues19
Changes of all residuesPlot

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