Optimised PDB entry 1j1b



Warnings!

Structure
SpacegroupP 21 21 21
Cell dimensionsa: 82.800 Åb: 86.300 Åc: 178.400 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 126063Test set: 0 (0.0%)
Resolution range19.81 Å1.70 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21600.29890.16990.1683
R-free0.24200.30510.18880.1931
σR-free 0.00280.00250.0026
Z(R-free) 9.822.36-0.12

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.920-0.933-0.899
2nd generation packing quality1-1.079-0.975-0.860
Ramachandran plot appearance1-1.963-0.691-0.479
Chi-1/Chi-2 rotamer normality1-3.799-1.273-0.465
Backbone conformation1-0.420-0.321-0.304
Bond length RMS Z-score20.3040.6180.597
Bond angle RMS Z-score20.5640.7800.766
Total number of bumps3973319
Unsatisfied H-bond donors/acceptors3434041
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 residues359
Significantly deteriorated residues3
Changes of all residuesPlot

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