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 conservative optimisationAfter full optimisation
R0.15700.17090.17090.2271
R-free0.19900.20140.20140.2452
σR-free 0.0032NA0.0039
R-free Z-score 1.56NA7.46

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.4710.4700.531
2nd generation packing quality1-1.290-1.292-0.871
Ramachandran plot appearance1-0.399-0.399-0.333
Chi-1/Chi-2 rotamer normality1-1.133-1.130-0.148
Backbone conformation1-0.275-0.275-0.258
Bond length RMS Z-score21.0051.0050.498
Bond angle RMS Z-score21.1811.1810.687
Total number of bumps3747451
Unsatisfied H-bond donors/acceptors3101011
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues07
Significantly deteriorated residues138234
Changes of all residuesPlot Plot

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