Optimised PDB entry 4g0v

Structure
Spacegroup	P 1 21 1
Cell dimensions	a: 80.546 Å	b: 176.610 Å	c: 93.759 Å
	α: 90.00°	β: 111.53°	γ: 90.00°
Resolution	2.55 Å

Experimental data
Reflections	All: 78798	Test set: 3957 (5.0%)
Resolution range	27.94 Å	2.55 Å

R-values etc.
	From PDB header	Calculated from data	After re-refinement	After re-refinement and rebuilding
R	0.1610	0.1701	0.1653	0.1698
R-free	0.2060	0.2090	0.1924	0.1979
σR-free		0.0033	0.0031	0.0031
Z(R-free)		4.18	7.77	7.90

WHAT_CHECK validation
	Original PDB entry	Re-refined (only)	Re-refined and rebuilt
1st generation packing quality¹	-0.009	0.050	0.006
2nd generation packing quality¹	-0.130	0.076	0.047
Ramachandran plot appearance¹	-1.505	-0.718	-0.632
Chi-1/Chi-2 rotamer normality¹	-2.742	-1.700	-1.547
Backbone conformation¹	-0.720	-0.693	-0.762
Bond length RMS Z-score²	0.411	0.528	0.448
Bond angle RMS Z-score²	0.701	0.757	0.697
Total number of bumps³	117	80	86
Unsatisfied H-bond donors/acceptors³	68	64	66
	Link	Link	Link

¹ Higher is better, ² Should be lower than 1.000, ³ Fewer is better

Density map fit (real-space correlation coefficient)
Significantly improved residues	30
Significantly deteriorated residues	38
Changes of all residues	Plot

Download

Re-refined and rebuilt structure (PDB | MTZ)
Re-refined (only) structure (PDB | MTZ)
YASARA scenes (for visualisation of the results)
All files (compressed)

Links