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 conservative optimisation	After full optimisation
R	0.1610	0.1714	0.1713	0.1749
R-free	0.2060	0.2095	0.1941	0.2008
σR-free		0.0033	0.0031	0.0032
R-free Z-score		4.55	9.74	8.84

WHAT_CHECK validation
	Original PDB entry	Conservatively optimised	Fully optimised
1st generation packing quality¹	0.009	0.138	0.083
2nd generation packing quality¹	0.044	0.232	0.264
Ramachandran plot appearance¹	-0.922	-0.019	-0.149
Chi-1/Chi-2 rotamer normality¹	-1.638	-0.484	-0.288
Backbone conformation¹	0.292	0.331	0.318
Bond length RMS Z-score²	0.411	0.316	0.319
Bond angle RMS Z-score²	0.701	0.591	0.586
Total number of bumps³	181	122	108
Unsatisfied H-bond donors/acceptors³	62	55	59
Full WHAT_CHECK reports	Link	Link	Link

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

Electron density map validation
	Real-space correlation coefficient	Real-space R-factor
Significantly improved residues	13	22
Significantly deteriorated residues	33	67
Changes of all residues	Plot	Plot

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Conservatively optimised structure (PDB | MTZ)
Fully optimised structure (PDB | MTZ)
YASARA scenes (for visualisation of the results)
All files (compressed)

Links