PDB entry 4m9n

Structure
Spacegroup	P 1 21 1
Cell dimensions	a: 54.523 Å	b: 79.215 Å	c: 54.685 Å
	α: 90.00°	β: 106.24°	γ: 90.00°
Resolution	2.27 Å

Experimental data
Reflections	All: 19941	Test set: 1987 (10.0%)
Resolution range	13.92 Å	2.28 Å

R-values etc.
	From PDB header	Calculated from data	After conservative optimisation	After full optimisation
R	0.1920	0.2067	0.1969	0.1972
R-free	0.2270	0.2406	0.2310	0.2408
σR-free		0.0054	0.0052	0.0054
R-free Z-score		6.69	6.27	4.30

WHAT_CHECK validation
	Original PDB entry	Conservatively optimised	Fully optimised
1st generation packing quality¹	-0.123	-0.130	0.040
2nd generation packing quality¹	-0.971	-0.905	-0.237
Ramachandran plot appearance¹	0.280	0.100	0.265
Chi-1/Chi-2 rotamer normality¹	0.286	-0.330	-0.629
Backbone conformation¹	0.540	0.360	0.372
Bond length RMS Z-score²	0.313	0.332	0.346
Bond angle RMS Z-score²	0.560	0.635	0.663
Total number of bumps³	62	52	54
Unsatisfied H-bond donors/acceptors³	11	13	8
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	6	4
Significantly deteriorated residues	0	3
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