PDB entry 3rpt



Structure
SpacegroupP 1
Cell dimensionsa: 45.867 Åb: 46.240 Åc: 62.282 Å
α: 78.57°β: 81.80°γ: 61.11°
Resolution1.30 Å

Experimental data
ReflectionsAll: 80883Test set: 4101 (5.1%)
Resolution range26.68 Å1.30 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.17300.17300.16900.1729
R-free0.20200.20300.19240.1986
σR-free 0.00320.00300.0031
Z(R-free) 14.9417.5716.81

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.0800.0290.036
2nd generation packing quality1-0.366-0.338-0.184
Ramachandran plot appearance10.3410.6830.703
Chi-1/Chi-2 rotamer normality10.4310.2880.488
Backbone conformation10.2380.2710.291
Bond length RMS Z-score20.4700.3880.400
Bond angle RMS Z-score20.6430.6170.618
Total number of bumps3211310
Unsatisfied H-bond donors/acceptors3131213
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 residues43
Significantly deteriorated residues10
Changes of all residuesPlot

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