Optimised PDB entry 1q41



Warnings!

Structure
SpacegroupP 21 21 21
Cell dimensionsa: 83.438 Åb: 86.443 Åc: 178.825 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.10 Å

Experimental data
ReflectionsAll: 76076Test set: 3827 (5.0%)
Resolution range28.76 Å2.10 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.22900.21980.19180.1889
R-free0.24500.21590.20560.2043
σR-free 0.00350.00330.0033
Z(R-free) 12.095.975.33

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.926-0.962-0.959
2nd generation packing quality1-0.452-0.552-0.474
Ramachandran plot appearance1-1.525-1.140-1.047
Chi-1/Chi-2 rotamer normality1-2.151-1.693-1.454
Backbone conformation1-0.334-0.393-0.322
Bond length RMS Z-score20.5090.8700.854
Bond angle RMS Z-score20.7180.9540.921
Total number of bumps3471616
Unsatisfied H-bond donors/acceptors3352424
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 residues217
Significantly deteriorated residues1
Changes of all residuesPlot

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