8HO0

Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 8FCWP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	91.157, 106.741, 42.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.580 - 1.710
R-factor	0.1838
Rwork	0.182
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.065
Data reduction software	SAINT
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.320	1.800
High resolution limit [Å]	1.710	1.710
Rmerge	0.061	0.660
Rmeas	0.064	0.709
Rpim	0.021	0.252
Total number of observations	362101	50058
Number of reflections	40145	6460
<I/σ(I)>	19.7	2.8
Completeness [%]	88.1
Redundancy	9	7.7
CC(1/2)	0.999	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	18-22% PEG3350 (w/v), 0.2 M CaCl2