Optimised PDB entry 4kal



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 51.181 Åb: 81.219 Åc: 82.950 Å
α: 90.00°β: 98.17°γ: 90.00°
Resolution1.50 Å

Experimental data
ReflectionsAll: 99030Test set: 4977 (5.0%)
Resolution range40.12 Å1.50 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15900.14770.14770.1667
R-free0.19000.17200.17200.1862
σR-free 0.0024NA0.0026
Z(R-free) -1.00NA2.04

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.255-0.254-0.337
2nd generation packing quality1-1.858-1.851-1.904
Ramachandran plot appearance10.3810.3850.413
Chi-1/Chi-2 rotamer normality1-1.091-1.087-1.540
Backbone conformation1-0.189-0.189-0.271
Bond length RMS Z-score20.3790.3790.830
Bond angle RMS Z-score20.5830.5830.921
Total number of bumps3161615
Unsatisfied H-bond donors/acceptors3151617
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 residues4
Significantly deteriorated residues61
Changes of all residuesPlot

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