7YJH

Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine

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	2022-01-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	57.270, 144.404, 63.405
Unit cell angles	90.00, 99.92, 90.00

Refinement procedure

Resolution	38.791 - 1.792
R-factor	0.1678
Rwork	0.167
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.200	72.200	1.890
High resolution limit [Å]	1.790	5.670	1.790
Rmerge	0.061	0.047	0.381
Rmeas	0.073	0.057	0.451
Rpim	0.039	0.032	0.240
Total number of observations		8987	36833
Number of reflections	163847	2896	10819
<I/σ(I)>	10.6	19.3	2.4
Completeness [%]	93.0	94.5	78.4
Redundancy	3.3	3.1	3.4
CC(1/2)	0.995	0.983	0.876

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