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 conservative optimisationAfter full optimisation
R0.21400.20260.18340.1814
R-free0.26800.24920.23160.2305
σR-free 0.00820.00760.0076
R-free Z-score -0.40-1.18-1.36

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.7020.9841.163
2nd generation packing quality10.7601.0571.205
Ramachandran plot appearance10.0871.2101.448
Chi-1/Chi-2 rotamer normality1-2.641-0.991-0.465
Backbone conformation10.8790.8201.270
Bond length RMS Z-score20.7890.4440.438
Bond angle RMS Z-score21.5880.6330.612
Total number of bumps31956
Unsatisfied H-bond donors/acceptors3422
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues2223
Significantly deteriorated residues00
Changes of all residuesPlot Plot

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