8J4K

X-ray crystal structure of F46C myoglobin with a covalently linked phenol group

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	2022-12-14
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.719, 48.172, 78.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 1.460
R-factor	0.15236
Rwork	0.150
R-free	0.20039
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.213
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.540
High resolution limit [Å]	1.460	1.460
Rmerge	0.106	0.460
Rpim	0.047	0.248
Number of reflections	27141	3856
<I/σ(I)>	16	3.2
Completeness [%]	99.8
Redundancy	6.1
CC(1/2)	0.996	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 8000