PDB entry 1neg



Warnings!

Structure
SpacegroupP 43 21 2
Cell dimensionsa: 41.865 Åb: 41.865 Åc: 92.865 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.30 Å

Experimental data
ReflectionsAll: 3876Test set: 0 (0.0%)
Resolution range31.09 Å2.29 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.20000.20940.19140.1913
R-free0.24900.20060.23020.2303
σR-free 0.01050.01210.0121
Z(R-free) 7.231.861.84

Cross validation results
RR-freeDifferenceTest set size
Average0.18950.23590.0464388
σ-value0.00070.00710.007529

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-1.544-1.418-1.388
2nd generation packing quality10.072-0.348-0.166
Ramachandran plot appearance1-0.686-0.792-0.835
Chi-1/Chi-2 rotamer normality1-1.767-1.792-1.300
Backbone conformation11.5731.3421.134
Bond length RMS Z-score20.4190.3870.385
Bond angle RMS Z-score20.6920.6110.599
Total number of bumps31243
Unsatisfied H-bond donors/acceptors3455
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 residues0
Significantly deteriorated residues0
Changes of all residuesPlot

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