8HNZ

Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 6FCWP

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	91.475, 106.834, 42.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.160 - 1.500
R-factor	0.1877
Rwork	0.186
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.058
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (0.97918)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.480	1.570
High resolution limit [Å]	1.490	1.490
Rmerge	0.073	0.898
Rmeas	0.078	0.980
Rpim	0.026	0.380
Total number of observations	601221	64171
Number of reflections	68220	9701
<I/σ(I)>	12.1	2.6
Completeness [%]	98.8
Redundancy	8.8	6.6
CC(1/2)	0.999	0.671

Crystallization Conditions

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