PDB entry 4jaq



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 72.006 Åb: 48.712 Åc: 194.295 Å
α: 90.00°β: 97.89°γ: 90.00°
Resolution1.73 Å

Experimental data
ReflectionsAll: 125862Test set: 6346 (5.0%)
Resolution range48.11 Å1.73 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.18200.17840.16410.1618
R-free0.22100.21370.19380.1890
σR-free 0.00190.00170.0017
R-free Z-score 0.472.123.29

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.1160.1020.118
2nd generation packing quality1-1.039-0.913-0.851
Ramachandran plot appearance1-0.3020.1150.096
Chi-1/Chi-2 rotamer normality1-1.040-0.591-0.380
Backbone conformation1-0.605-0.768-0.700
Bond length RMS Z-score20.3250.5870.566
Bond angle RMS Z-score20.5800.7920.768
Total number of bumps3919678
Unsatisfied H-bond donors/acceptors3538786
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 residues119162
Significantly deteriorated residues117
Changes of all residuesPlot Plot

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