Optimised PDB entry 1qls



Structure
SpacegroupP 61 2 2
Cell dimensionsa: 77.510 Åb: 77.510 Åc: 111.610 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.30 Å

Experimental data
ReflectionsAll: 9284Test set: 930 (10.0%)
Resolution range19.38 Å2.30 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21400.20410.17290.1715
R-free0.26800.25080.22900.2275
σR-free 0.00820.00750.0075
Z(R-free) -0.38-2.56-2.59

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.7020.9431.009
2nd generation packing quality11.3581.8101.683
Ramachandran plot appearance1-0.4120.9270.604
Chi-1/Chi-2 rotamer normality1-4.532-2.534-2.074
Backbone conformation1-0.564-0.660-0.609
Bond length RMS Z-score20.7890.6320.609
Bond angle RMS Z-score21.5880.7790.762
Total number of bumps31835
Unsatisfied H-bond donors/acceptors3432
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 residues51
Significantly deteriorated residues0
Changes of all residuesPlot

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