5UT9

Sperm whale myoglobin H64A with nitrite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-08-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 6
Unit cell lengths	90.229, 90.229, 45.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.000 - 1.850
R-factor	0.1502
Rwork	0.148
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.168
Data scaling software	Aimless (0.1.27)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.000	39.140	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.072	0.045	0.113
Rmeas	0.073	0.046	0.116
Rpim	0.016	0.010	0.025
Number of reflections	18133
<I/σ(I)>	41.7
Completeness [%]	100.0	99	100
Redundancy	21.6	19.8	21.2
CC(1/2)	0.999	0.999	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		294	0.1 M Tris-Hcl, 1 mM EDTA, pH 9 2.3 M Ammonium Sulfate