PDB entry 3les



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
R0.22700.23960.23960.2238
R-free0.26000.26840.26840.2852
σR-free 0.0089NA0.0094
Z(R-free) 2.15NA-1.77

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.556-0.555-0.321
2nd generation packing quality1-0.735-0.735-0.084
Ramachandran plot appearance1-4.646-4.646-3.080
Chi-1/Chi-2 rotamer normality1-3.599-3.599-3.174
Backbone conformation11.6161.6171.296
Bond length RMS Z-score20.2040.2040.515
Bond angle RMS Z-score20.4330.4330.796
Total number of bumps3515130
Unsatisfied H-bond donors/acceptors3373737
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 residues74
Significantly deteriorated residues0
Changes of all residuesPlot

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