Optimised PDB entry 4k4q



Structure
SpacegroupI 41 2 2
Cell dimensionsa: 97.818 Åb: 97.818 Åc: 98.777 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 22287Test set: 1139 (5.1%)
Resolution range34.58 Å1.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19500.19300.18330.1809
R-free0.23000.22630.21780.2126
σR-free 0.00670.00650.0063
Z(R-free) 0.19-0.260.11

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.334-0.289-0.190
2nd generation packing quality10.1090.3580.627
Ramachandran plot appearance1-1.126-0.924-0.961
Chi-1/Chi-2 rotamer normality1-0.257-0.3920.214
Backbone conformation11.5731.5651.541
Bond length RMS Z-score20.3560.5790.570
Bond angle RMS Z-score20.6130.7830.761
Total number of bumps3957
Unsatisfied H-bond donors/acceptors3171618
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 residues11
Significantly deteriorated residues1
Changes of all residuesPlot

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