Optimised PDB entry 4buz



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 46.750 Åb: 59.920 Åc: 109.030 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.90 Å

Experimental data
ReflectionsAll: 24821Test set: 1241 (5.0%)
Resolution range40.32 Å1.90 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15930.16000.16230.1629
R-free0.19360.19300.18990.1910
σR-free 0.00550.00540.0054
Z(R-free) -0.021.071.00

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.0880.0930.060
2nd generation packing quality1-1.134-0.832-0.771
Ramachandran plot appearance1-0.834-0.557-0.662
Chi-1/Chi-2 rotamer normality1-1.319-0.674-0.555
Backbone conformation1-0.177-0.211-0.248
Bond length RMS Z-score20.8860.5400.530
Bond angle RMS Z-score20.9670.7570.748
Total number of bumps3441918
Unsatisfied H-bond donors/acceptors3161816
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 residues6
Changes of all residuesPlot

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