Optimised PDB entry 4j0j



Structure
SpacegroupP 1
Cell dimensionsa: 46.251 Åb: 62.726 Åc: 83.466 Å
α: 70.47°β: 86.55°γ: 79.13°
Resolution2.00 Å

Experimental data
ReflectionsAll: 56871Test set: 2860 (5.0%)
Resolution range19.69 Å2.00 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.18400.17650.16840.1682
R-free0.21700.21060.20370.2032
σR-free 0.00390.00380.0038
Z(R-free) 3.742.923.00

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.531-0.496-0.478
2nd generation packing quality1-0.761-0.672-0.621
Ramachandran plot appearance1-0.510-0.086-0.181
Chi-1/Chi-2 rotamer normality1-2.417-2.103-1.879
Backbone conformation1-0.761-0.604-0.692
Bond length RMS Z-score20.2430.6270.615
Bond angle RMS Z-score20.4980.7620.754
Total number of bumps3653937
Unsatisfied H-bond donors/acceptors3364246
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 residues17
Significantly deteriorated residues5
Changes of all residuesPlot

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