Optimised PDB entry 4k98



Structure
SpacegroupI 2 2 2
Cell dimensionsa: 85.375 Åb: 97.877 Åc: 133.465 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.94 Å

Experimental data
ReflectionsAll: 41245Test set: 2000 (4.8%)
Resolution range40.46 Å1.94 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15700.17020.17020.1867
R-free0.19900.20080.20080.2193
σR-free 0.0045NA0.0049
Z(R-free) 1.07NA1.27

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality11.5911.5891.634
2nd generation packing quality1-1.256-1.270-1.186
Ramachandran plot appearance1-0.738-0.738-1.028
Chi-1/Chi-2 rotamer normality1-1.542-1.540-1.038
Backbone conformation12.6352.6352.724
Bond length RMS Z-score21.0051.0050.598
Bond angle RMS Z-score21.1811.1810.819
Total number of bumps3747450
Unsatisfied H-bond donors/acceptors3101010
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 residues9
Significantly deteriorated residues47
Changes of all residuesPlot

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