Optimised PDB entry 4k99



Structure
SpacegroupI 2 2 2
Cell dimensionsa: 85.124 Åb: 97.613 Åc: 131.372 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.95 Å

Experimental data
ReflectionsAll: 47481Test set: 2000 (4.2%)
Resolution range39.18 Å1.84 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17600.29350.17750.1786
R-free0.21200.33530.21310.2102
σR-free 0.00750.00480.0047
Z(R-free) 1.71-0.540.34

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.5560.6250.627
2nd generation packing quality1-1.155-1.020-0.811
Ramachandran plot appearance1-0.208-0.138-0.100
Chi-1/Chi-2 rotamer normality1-0.896-0.703-0.163
Backbone conformation1-0.225-0.238-0.166
Bond length RMS Z-score20.4660.7300.702
Bond angle RMS Z-score20.7820.9020.886
Total number of bumps3826251
Unsatisfied H-bond donors/acceptors3111010
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 residues59
Significantly deteriorated residues10
Changes of all residuesPlot

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