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
R0.19900.20020.19960.2045
R-free0.24800.25020.23390.2381
σR-free 0.00510.00470.0048
Z(R-free) 1.615.045.38

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1820.1960.256
2nd generation packing quality1-1.349-1.279-1.135
Ramachandran plot appearance1-1.987-1.363-1.218
Chi-1/Chi-2 rotamer normality1-2.397-1.531-1.112
Backbone conformation12.0422.2022.179
Bond length RMS Z-score20.7310.6220.513
Bond angle RMS Z-score20.7840.8070.721
Total number of bumps31367062
Unsatisfied H-bond donors/acceptors306553
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 residues7
Significantly deteriorated residues15
Changes of all residuesPlot

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