Optimised PDB entry 4bri



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 62.457 Åb: 86.411 Åc: 72.186 Å
α: 90.00°β: 106.53°γ: 90.00°
Resolution1.75 Å

Experimental data
ReflectionsAll: 73253Test set: 1073 (1.5%)
Resolution range29.06 Å1.75 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.16370.15770.15770.1661
R-free0.18450.17580.17580.1790
σR-free 0.0054NA0.0055
Z(R-free) 2.28NA3.47

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.234-0.234-0.257
2nd generation packing quality1-1.935-1.948-2.051
Ramachandran plot appearance1-0.583-0.579-0.193
Chi-1/Chi-2 rotamer normality1-2.368-2.364-1.582
Backbone conformation1-0.327-0.327-0.289
Bond length RMS Z-score20.9480.9480.739
Bond angle RMS Z-score20.9220.9220.846
Total number of bumps3292925
Unsatisfied H-bond donors/acceptors3353034
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 residues1
Significantly deteriorated residues14
Changes of all residuesPlot

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