PDB entry 3les



Warnings!

Structure
SpacegroupP 1
Cell dimensionsa: 37.257 Åb: 49.987 Åc: 57.567 Å
α: 78.03°β: 89.83°γ: 87.57°
Resolution2.77 Å

Experimental data
ReflectionsAll: 8837Test set: 912 (10.3%)
Resolution range48.86 Å2.77 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.22700.24870.24870.2431
R-free0.26000.27830.27830.2986
σR-free 0.0065 NA 0.0070
R-free Z-score 3.09 NA -0.99

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.556-0.556-0.630
2nd generation packing quality1-0.634-0.634-0.690
Ramachandran plot appearance1-4.150-4.150-3.965
Chi-1/Chi-2 rotamer normality1-3.386-3.386-3.909
Backbone conformation11.5601.5601.295
Bond length RMS Z-score20.2040.2040.542
Bond angle RMS Z-score20.4330.4330.733
Total number of bumps3515170
Unsatisfied H-bond donors/acceptors3404041
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 residues183
Significantly deteriorated residues93
Changes of all residuesPlot Plot

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