7WDE

Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene 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 EIGER X 16M
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	58.891, 147.955, 64.581
Unit cell angles	90.00, 99.67, 90.00

Refinement procedure

Resolution	47.010 - 2.110
R-factor	0.1977
Rwork	0.196
R-free	0.23490
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]	73.980	73.980	2.220
High resolution limit [Å]	2.110	6.660	2.110
Rmerge	0.082	0.049	0.552
Rmeas	0.097	0.058	0.646
Rpim	0.052	0.031	0.334
Total number of observations	213306	6766	33280
Number of reflections	61831	1939	9124
<I/σ(I)>	8.6	18.5	2.5
Completeness [%]	98.3	94.8	99.9
Redundancy	3.4	3.5	3.6
CC(1/2)	0.994	0.995	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M Tris, 0.38 M MgCl2, 12-18% PEG3350