Optimised PDB entry 4iiq



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 82.045 Åb: 87.410 Åc: 156.372 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.86 Å

Experimental data
ReflectionsAll: 26556Test set: 1336 (5.0%)
Resolution range44.77 Å2.86 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21300.22650.22650.2327
R-free0.27100.27730.27730.2889
σR-free 0.0076NA0.0079
Z(R-free) -1.70NA-2.19

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.748-0.747-0.589
2nd generation packing quality1-1.816-1.813-1.126
Ramachandran plot appearance1-1.147-1.146-1.578
Chi-1/Chi-2 rotamer normality1-2.927-2.925-5.166
Backbone conformation10.6080.6080.186
Bond length RMS Z-score20.1980.1980.517
Bond angle RMS Z-score20.4400.4400.774
Total number of bumps3878855
Unsatisfied H-bond donors/acceptors3747462
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 residues30
Significantly deteriorated residues8
Changes of all residuesPlot

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