7YFT

Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine, indane and hydroxylamine

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	2022-01-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.930, 143.730, 62.440
Unit cell angles	90.00, 100.01, 90.00

Refinement procedure

Resolution	38.477 - 2.000
R-factor	0.2419
Rwork	0.241
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.477	38.477	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.048	0.030	0.121
Rmeas	0.067	0.043	0.167
Total number of observations	184326
Number of reflections	114919	1264	8755
<I/σ(I)>	10.95	16.45	5.62
Completeness [%]	87.2	85.7	89.7
Redundancy	1.604	1.513	1.652
CC(1/2)	0.994	0.996	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350