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 conservative optimisationAfter full optimisation
R0.15900.14780.14780.1677
R-free0.19000.17190.17190.1873
σR-free 0.0024NA0.0027
R-free Z-score -0.87NA1.96

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.255-0.254-0.282
2nd generation packing quality1-1.383-1.391-1.375
Ramachandran plot appearance10.4930.4930.473
Chi-1/Chi-2 rotamer normality1-0.556-0.552-0.814
Backbone conformation10.0800.0800.092
Bond length RMS Z-score20.3790.3790.615
Bond angle RMS Z-score20.5830.5830.774
Total number of bumps3282831
Unsatisfied H-bond donors/acceptors3282845
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 residues712
Significantly deteriorated residues7879
Changes of all residuesPlot Plot

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