5UTA

Sperm whale myoglobin H64Q with nitrite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-09
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 6
Unit cell lengths	90.388, 90.388, 45.244
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.000 - 1.810
R-factor	0.1617
Rwork	0.160
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.135
Data scaling software	HKL-3000
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.068	0.074	0.116
Rmeas	0.070	0.078	0.121
Rpim	0.017	0.023	0.034
Number of reflections	19390
<I/σ(I)>	41.8
Completeness [%]	99.9	98.2	100
Redundancy	16.8	13.3	12.6
CC(1/2)		0.985	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M Tris-HCl, 1 mM EDTA, pH 9 2.5 M Ammonium Sulfate