7YD9

Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine,methylbenzene 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	2021-10-17
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.552, 148.300, 64.300
Unit cell angles	90.00, 100.34, 90.00

Refinement procedure

Resolution	31.628 - 1.748
R-factor	0.1926
Rwork	0.191
R-free	0.22620
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]	74.150	74.150	1.840
High resolution limit [Å]	1.748	5.530	1.750
Rmerge	0.104	0.055	0.589
Rmeas	0.125	0.066	0.703
Rpim	0.069	0.035	0.379
Total number of observations		11722	53495
Number of reflections	106354	3347	15841
<I/σ(I)>	8.1	17.1	2.3
Completeness [%]	97.8	94.9	99.9
Redundancy	3.3	3.5	3.4
CC(1/2)	0.983	0.990	0.689

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