5UTC

Deoxy form of sperm whale myoglobin V68A/I107Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-10
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	34.454, 30.565, 63.811
Unit cell angles	90.00, 105.58, 90.00

Refinement procedure

Resolution	26.370 - 1.800
R-factor	0.1887
Rwork	0.186
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.875
Data scaling software	HKL-3000
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.000	31.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.046	0.044	0.070
Rmeas	0.056	0.054	0.089
Rpim	0.031	0.032	0.054
Number of reflections	12004
<I/σ(I)>	39.5
Completeness [%]	99.0	96.5	94.3
Redundancy	3	2.6	2.1
CC(1/2)		0.994	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M Tris-HCl, 1 mM EDTA, pH 7.4 2.56 M Ammonium Sulfate