3S1J

Crystal structure of acetate-bound hell's gate globin I

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	2009-10-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	70.034, 126.225, 148.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.480 - 1.800
R-factor	0.2101
Rwork	0.209
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.989
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.930	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.042	0.263
Number of reflections	59437
<I/σ(I)>	12.5	2.8
Completeness [%]	97.2	88.2
Redundancy	2.93	2.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	2.0M AMMONIUM SULPHATE, 0.1M SODIUM ACETATE, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K