Optimised 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 re-refinementAfter re-refinement and rebuilding
R0.18200.17760.16520.1612
R-free0.22100.21260.19200.1865
σR-free 0.00270.00240.0023
Z(R-free) 0.372.793.22

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1160.0680.074
2nd generation packing quality1-1.552-1.403-1.236
Ramachandran plot appearance1-0.721-0.200-0.172
Chi-1/Chi-2 rotamer normality1-1.801-1.378-0.987
Backbone conformation1-0.430-0.506-0.485
Bond length RMS Z-score20.3250.6610.633
Bond angle RMS Z-score20.5800.8540.809
Total number of bumps3673527
Unsatisfied H-bond donors/acceptors3636467
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 residues94
Significantly deteriorated residues1
Changes of all residuesPlot

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