Optimised PDB entry 1pya



Warnings!

Structure
SpacegroupI 41 2 2
Cell dimensionsa: 221.700 Åb: 221.700 Åc: 107.100 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.50 Å

Experimental data
ReflectionsAll: 45944Test set: 0 (0.0%)
Resolution range49.57 Å2.50 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15000.15390.12450.1222
R-freeNA0.15500.15740.1525
σR-free 0.00320.00330.0032
Z(R-free) 15.592.553.19

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.494-0.422-0.320
2nd generation packing quality1-1.433-1.284-0.936
Ramachandran plot appearance1-0.7280.0490.296
Chi-1/Chi-2 rotamer normality1-2.910-1.994-0.546
Backbone conformation10.7090.6280.684
Bond length RMS Z-score20.7540.7690.718
Bond angle RMS Z-score21.5271.0410.872
Total number of bumps3263629
Unsatisfied H-bond donors/acceptors3575554
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 residues352
Significantly deteriorated residues3
Changes of all residuesPlot

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