8HO1

Crystal structure of cytochrome P450 NasF5053 mutant F387G

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	42.107, 90.579, 95.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 2.000
R-factor	0.174
Rwork	0.172
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.929
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]	47.530	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.115	0.583
Rmeas	0.119	0.609
Rpim	0.033	0.175
Total number of observations	309677	21229
Number of reflections	24919	1798
<I/σ(I)>	18.5	4.7
Completeness [%]	98.6
Redundancy	12.4	11.8
CC(1/2)	0.999	0.951

Crystallization Conditions

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