PDB entry 1jws



Structure
SpacegroupH 3
Cell dimensionsa: 170.395 Åb: 170.395 Åc: 120.812 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.60 Å

Experimental data
ReflectionsAll: 37709Test set: 1896 (5.0%)
Resolution range19.92 Å2.60 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.19500.21740.18340.1803
R-free0.23200.24390.21520.2134
σR-free 0.00560.00490.0049
Z(R-free) 5.963.823.39

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.243-0.183-0.141
2nd generation packing quality1-1.525-1.309-1.152
Ramachandran plot appearance1-2.569-1.076-0.891
Chi-1/Chi-2 rotamer normality1-2.801-2.105-1.679
Backbone conformation10.1950.3160.230
Bond length RMS Z-score20.3440.4450.420
Bond angle RMS Z-score20.6610.6950.668
Total number of bumps31216150
Unsatisfied H-bond donors/acceptors3364535
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 residues150
Significantly deteriorated residues0
Changes of all residuesPlot

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