7SPE

Crystal structure of sperm whale myoglobin variant sMb5(O2beY)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-13
Detector	DECTRIS PILATUS3 R 300K
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	34.436, 54.339, 76.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.192 - 1.700
R-factor	0.1857
Rwork	0.184
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m8f
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.120	0.578
Rpim	0.074	0.542
Number of reflections	14910	430
<I/σ(I)>	10.5
Completeness [%]	89.9
Redundancy	2.9
CC(1/2)	0.993	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	160 nl of protein (1 mM) in 20 mM Tris pH 8.4, 1 mM EDTA, was mixed with an equal volume of reservoir solution, 3.0 M ammonium sulfate, 10% w/v glycerol.