7WDD

Crystal structure of the P450 BM3 heme domain mutant F87K 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	58.820, 148.836, 65.336
Unit cell angles	90.00, 100.09, 90.00

Refinement procedure

Resolution	39.720 - 2.210
R-factor	0.1982
Rwork	0.197
R-free	0.22580
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]	74.420	74.420	2.330
High resolution limit [Å]	2.210	7.000	2.210
Rmerge	0.070	0.041	0.465
Rmeas	0.084	0.049	0.548
Rpim	0.045	0.026	0.287
Total number of observations	178933	5716	24952
Number of reflections	53101	1680	7136
<I/σ(I)>	6.2	10.8	2.4
Completeness [%]	96.6	93.3	88.8
Redundancy	3.4	3.4	3.5
CC(1/2)	0.994	0.995	0.840

Crystallization Conditions

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