7YDD

Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,propylbenzene 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	58.443, 148.259, 63.899
Unit cell angles	90.00, 99.71, 90.00

Refinement procedure

Resolution	37.508 - 1.663
R-factor	0.1567
Rwork	0.156
R-free	0.19300
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]	74.260	74.260	1.730
High resolution limit [Å]	1.640	5.180	1.640
Rmerge	0.052	0.035	0.489
Rmeas	0.063	0.042	0.584
Rpim	0.035	0.023	0.315
Total number of observations		13495	53509
Number of reflections	218554	4098	16824
<I/σ(I)>	11.8	26.4	2.3
Completeness [%]	88.2	96.7	87.7
Redundancy	3.1	3.3	3.2
CC(1/2)	0.997	0.996	0.770

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