Optimised PDB entry 4gkk



Structure
SpacegroupP 41 21 2
Cell dimensionsa: 402.370 Åb: 402.370 Åc: 175.620 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution3.20 Å

Experimental data
ReflectionsAll: 230910Test set: 11793 (5.1%)
Resolution range80.48 Å3.20 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19500.20810.20280.1987
R-free0.23600.24700.24320.2430
σR-free 0.00230.00220.0022
Z(R-free) 1.170.09-2.09

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-2.730-2.643-2.850
2nd generation packing quality1-3.049-2.772-3.134
Ramachandran plot appearance1-4.963-4.276-4.590
Chi-1/Chi-2 rotamer normality1-5.686-4.412-4.684
Backbone conformation1-1.184-0.989-1.308
Bond length RMS Z-score20.7760.4080.472
Bond angle RMS Z-score21.1880.7910.880
Total number of bumps316049691175
Unsatisfied H-bond donors/acceptors3449394390
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 residues629
Significantly deteriorated residues119
Changes of all residuesPlot

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