7XCQ

X-ray crystal structure of sperm whale myoglobin H64D mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.740, 49.120, 77.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.150 - 1.600
R-factor	0.1785
Rwork	0.178
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mtj
RMSD bond length	0.008
RMSD bond angle	1.157
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.092	0.531
Rpim	0.027	0.151
Number of reflections	20645	2037
<I/σ(I)>	19.84	6.93
Completeness [%]	99.9
Redundancy	12.7
CC(1/2)	0.990	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350