7XCF

X-ray crystal structure of sperm whale myoglobin T67C mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.703, 48.697, 78.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.350 - 1.700
R-factor	0.173
Rwork	0.172
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ehx
RMSD bond length	0.018
RMSD bond angle	1.931
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.073	0.226
Rpim	0.023	0.068
Number of reflections	16888	1689
<I/σ(I)>	21.73	8.4
Completeness [%]	99.8	99.9
Redundancy	12.5	11.5
CC(1/2)	0.990	0.990

Crystallization Conditions

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