7YJE

Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine and acetate ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-12
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.699, 148.510, 64.097
Unit cell angles	90.00, 99.73, 90.00

Refinement procedure

Resolution	46.786 - 1.850
R-factor	0.1472
Rwork	0.146
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.071	0.032	0.580
Rmeas	0.084	0.038	0.688
Rpim	0.045	0.020	0.367
Number of reflections	128081	4629	4536
<I/σ(I)>	6.9
Completeness [%]	99.3	98.9	98.8
Redundancy	3.4	3.5	3.4
CC(1/2)		0.998	0.700

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