7XC9

X-ray crystal structure of sperm whale myoglobin F46C 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	2022-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.789, 49.251, 77.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.770 - 1.900
R-factor	0.1766
Rwork	0.173
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1do3
RMSD bond length	0.011
RMSD bond angle	1.390
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	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.101	0.360
Rpim	0.032	0.117
Number of reflections	12433	1147
<I/σ(I)>	18.47	6.95
Completeness [%]	99.2
Redundancy	12.3
CC(1/2)	0.990	0.950

Crystallization Conditions

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