PDB entry 1xx2



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 46.500 Åb: 83.470 Åc: 95.460 Å
α: 90.00°β: 90.01°γ: 90.00°
Resolution1.88 Å

Experimental data
ReflectionsAll: 45648Test set: 2293 (5.0%)
Resolution range9.96 Å1.87 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.17500.17230.11350.1147
R-free0.21400.20500.14600.1484
σR-free 0.00300.00220.0022
R-free Z-score 4.60-0.86-1.23

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-1.031-1.021-0.964
2nd generation packing quality1-0.510-0.319-0.156
Ramachandran plot appearance1-0.806-0.135-0.177
Chi-1/Chi-2 rotamer normality1-2.315-1.942-1.120
Backbone conformation10.2270.1590.185
Bond length RMS Z-score20.3340.7380.732
Bond angle RMS Z-score20.6550.7870.768
Total number of bumps3823825
Unsatisfied H-bond donors/acceptors3212424
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 residues390588
Significantly deteriorated residues00
Changes of all residuesPlot Plot

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