7SPG

Crystal structure of sperm whale myoglobin variant sMb13(pCaaF) in space group P212121

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	2021-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	42.492, 56.512, 65.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.727 - 1.300
R-factor	0.1615
Rwork	0.160
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7spf
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.730	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.051	1.278
Rpim	0.018	0.427
Number of reflections	39628	1961
<I/σ(I)>	17	1.7
Completeness [%]	99.5
Redundancy	9.5
CC(1/2)	0.999	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	160 nl of protein (2.15 mM) in 20 mM Tris pH 8.4, 1 mM EDTA, was mixed with an equal volume of reservoir solution, 1.6 M ammonium sulfate, 0.5 M lithium chloride.