7SPH

Crystal structure of sperm whale myoglobin variant sMb13(pCaaF) in space group P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	49.044, 41.628, 50.887
Unit cell angles	90.00, 112.70, 90.00

Refinement procedure

Resolution	31.150 - 1.300
R-factor	0.1352
Rwork	0.134
R-free	0.16030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m8f
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.150	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.039	0.602
Rpim	0.016	0.281
Number of reflections	42991	1314
<I/σ(I)>	22.3
Completeness [%]	92.2
Redundancy	6.6
CC(1/2)	1.000	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	160 nl of protein (0.6 mM) in 20 mM Tris pH 8.4, 1 mM EDTA, was mixed with an equal volume of reservoir solution, 2.2 M ammonium sulfate, 0.2 M potassium fluoride.