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
R0.19900.20030.19940.2010
R-free0.24800.25020.23600.2393
σR-free 0.00510.00480.0049
Z(R-free) 1.634.464.10

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.934-0.816-0.793
2nd generation packing quality1-1.349-1.296-1.156
Ramachandran plot appearance1-1.401-0.406-0.274
Chi-1/Chi-2 rotamer normality1-2.701-1.946-1.710
Backbone conformation1-0.887-0.752-0.649
Bond length RMS Z-score20.7310.6170.626
Bond angle RMS Z-score20.7840.7980.794
Total number of bumps31367072
Unsatisfied H-bond donors/acceptors3606661
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 residues13
Significantly deteriorated residues12
Changes of all residuesPlot

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