7Y0P

Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, p-cresol 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)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	57.244, 144.105, 62.836
Unit cell angles	90.00, 99.94, 90.00

Refinement procedure

Resolution	38.660 - 1.990
R-factor	0.1694
Rwork	0.168
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7egn
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.050	72.050	2.100
High resolution limit [Å]	1.990	6.290	1.990
Rmerge	0.056	0.028	0.358
Rmeas	0.071	0.035	0.449
Rpim	0.043	0.021	0.268
Total number of observations	174894	5368	26651
Number of reflections	67390	2185	9879
<I/σ(I)>	7.5	14.5	2.5
Completeness [%]	98.4	98.7	98.7
Redundancy	2.6	2.5	2.7
CC(1/2)	0.997	0.997	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350