Optimised PDB entry 4bnt



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 54.180 Åb: 109.152 Åc: 145.194 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.30 Å

Experimental data
ReflectionsAll: 38827Test set: 1947 (5.0%)
Resolution range29.08 Å2.30 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19140.18910.18910.2155
R-free0.23620.23470.23470.2540
σR-free 0.0053NA0.0058
Z(R-free) 4.30NA6.81

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.5620.5610.593
2nd generation packing quality10.3300.3310.508
Ramachandran plot appearance1-0.022-0.0170.375
Chi-1/Chi-2 rotamer normality1-2.408-2.402-2.067
Backbone conformation10.1200.1200.150
Bond length RMS Z-score20.6670.6670.482
Bond angle RMS Z-score20.7680.7680.694
Total number of bumps3373735
Unsatisfied H-bond donors/acceptors3413843
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 residues0
Significantly deteriorated residues40
Changes of all residuesPlot

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