3OGB

Sperm whale myoglobin mutant H64W deoxy-form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-07-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.830, 47.130, 88.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.565 - 1.600
R-factor	0.1809
Rwork	0.180
R-free	0.20260
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3nml
RMSD bond length	0.006
RMSD bond angle	1.088
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	PHENIX (1.6.2_432)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.570	23.570	1.660
High resolution limit [Å]	1.600	3.440	1.600
Rmerge	0.043	0.027	0.263
Total number of observations		2348	1988
Number of reflections	21466
<I/σ(I)>	15.5	45.9	4.1
Completeness [%]	96.6	98.4	91
Redundancy	3.65	3.75	3.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SMALL TUBES	9	293	Solution of MB (carbonmonoxy-form) (20mg/ml protein in 0.02M TRIS-HCl pH 9.0) mixed with mother liquor (3.2M ammonium sulphate, 0.05M TRIS-HCl, pH 9.0) for final concentrations of 2.5M ammonium sulphate to obtain crystals of MBCO. MBCO crystals were oxidyzed by excess of potassium ferricyanide, washed in mother liquor and reduced under anaerobic conditions with sodium dithionite, SMALL TUBES, temperature 293K