7YJF

Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine 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)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	57.424, 143.245, 62.062
Unit cell angles	90.00, 97.95, 90.00

Refinement procedure

Resolution	39.134 - 1.515
R-factor	0.1687
Rwork	0.168
R-free	0.20270
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]	71.620	71.620	1.600
High resolution limit [Å]	1.500	4.790	1.520
Rmerge	0.087	0.066	0.393
Rmeas	0.105	0.081	0.497
Rpim	0.058	0.045	0.298
Total number of observations		14601	55683
Number of reflections	258887	4615	20878
<I/σ(I)>	8.4	15	2.5
Completeness [%]	94.1	93.9	93.5
Redundancy	3.2	3.2	2.7
CC(1/2)	0.988	0.979	0.767

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