7YDE

Crystal structure of the P450 BM3 heme domain mutant F87T/T268V/I263V in complex with N-imidazolyl-hexanoyl-L-phenylalanine 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	58.413, 148.177, 64.571
Unit cell angles	90.00, 99.96, 90.00

Refinement procedure

Resolution	39.410 - 1.789
R-factor	0.164
Rwork	0.163
R-free	0.19190
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]	74.090	74.090	1.890
High resolution limit [Å]	1.789	5.660	1.789
Rmerge	0.056	0.031	0.498
Rmeas	0.069	0.037	0.614
Rpim	0.038	0.020	0.354
Total number of observations		9923	34252
Number of reflections	169420	3198	13093
<I/σ(I)>	11.3	25.5	2.5
Completeness [%]	91.9	97.4	88.3
Redundancy	3	3.1	2.6
CC(1/2)	0.997	0.997	0.692

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