8HNY

Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 5FCWP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97854
Spacegroup name	P 21 21 21
Unit cell lengths	42.121, 90.731, 95.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.510 - 2.100
R-factor	0.2065
Rwork	0.203
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.062
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.090	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.199	1.301
Rmeas	0.216
Rpim	0.083	0.545
Number of reflections	21007	1737
<I/σ(I)>	11.1
Completeness [%]	95.6	98.6
Redundancy	12.4	12.6
CC(1/2)	0.997	0.809

Crystallization Conditions

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