7YDB

Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,ethylbenzene 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	2021-11-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	57.053, 144.347, 62.741
Unit cell angles	90.00, 100.06, 90.00

Refinement procedure

Resolution	45.725 - 1.472
R-factor	0.1656
Rwork	0.165
R-free	0.19200
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]	72.170	72.170	1.550
High resolution limit [Å]	1.470	4.660	1.470
Rmerge	0.045	0.038	0.321
Rmeas	0.055	0.048	0.411
Rpim	0.032	0.029	0.252
Total number of observations		13242	54255
Number of reflections	290176	5110	23568
<I/σ(I)>	8.9	16.3	2.5
Completeness [%]	97.6	94.3	96.1
Redundancy	2.7	2.6	2.3
CC(1/2)	0.995	0.979	0.841

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