4NK1

Crystal structure of phosphate-bound Hell's gate globin IV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-03-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	68.258, 84.485, 92.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.958 - 2.210
R-factor	0.2141
Rwork	0.213
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ux8
RMSD bond length	0.008
RMSD bond angle	1.063
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.960	2.290
High resolution limit [Å]	2.210	2.210
Rmerge	0.067	0.388
Number of reflections	27422
<I/σ(I)>	7.6	2
Completeness [%]	99.5	99.9
Redundancy	2.9	2.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	50% (v/v) 2-methyl-2,4-pentanediol, 0.2 M ammonium monophosphate basic in 0.2 M Tris-HCl pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K