Optimised PDB entry 4m3w



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 78.518 Åb: 118.774 Åc: 129.773 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.10 Å

Experimental data
ReflectionsAll: 61737Test set: 3156 (5.1%)
Resolution range46.10 Å2.10 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17800.17700.18390.1816
R-free0.22000.22070.22010.2180
σR-free 0.00390.00390.0039
Z(R-free) 1.333.743.54

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.223-0.284-0.258
2nd generation packing quality1-0.844-0.790-0.702
Ramachandran plot appearance1-0.644-0.763-0.647
Chi-1/Chi-2 rotamer normality1-1.779-1.813-1.202
Backbone conformation1-0.471-0.535-0.525
Bond length RMS Z-score20.3040.4320.424
Bond angle RMS Z-score20.5520.6610.646
Total number of bumps3302526
Unsatisfied H-bond donors/acceptors3393538
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 residues3
Significantly deteriorated residues11
Changes of all residuesPlot

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