Optimised PDB entry 4k93



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 81.438 Åb: 91.184 Åc: 92.292 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.50 Å

Experimental data
ReflectionsAll: 109066Test set: 5468 (5.0%)
Resolution range41.17 Å1.50 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19400.18130.18130.1984
R-free0.22200.20990.20990.2208
σR-free 0.0028NA0.0030
Z(R-free) -1.07NA1.87

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.286-0.284-0.340
2nd generation packing quality1-1.952-1.934-1.901
Ramachandran plot appearance10.2660.2670.287
Chi-1/Chi-2 rotamer normality1-1.219-1.215-1.349
Backbone conformation1-0.248-0.248-0.293
Bond length RMS Z-score20.4270.4270.845
Bond angle RMS Z-score20.6490.6490.956
Total number of bumps3121214
Unsatisfied H-bond donors/acceptors3272929
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 residues6
Significantly deteriorated residues18
Changes of all residuesPlot

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