7SPF

Crystal structure of sperm whale myoglobin variant sMb5(pCaaF)

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 21 21 21
Unit cell lengths	42.408, 55.985, 65.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.655 - 1.170
R-factor	0.1482
Rwork	0.147
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7spe
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]	35.655	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.047	1.125
Rpim	0.014	0.396
Number of reflections	53004	2284
<I/σ(I)>	25.3	1.9
Completeness [%]	98.7	86.6
Redundancy	12.3
CC(1/2)	1.000	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	160 nl of protein (3.25 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 sodium nitrate.