7WDG

Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, phenol 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	58.951, 148.035, 65.297
Unit cell angles	90.00, 99.93, 90.00

Refinement procedure

Resolution	58.070 - 2.070
R-factor	0.2017
Rwork	0.201
R-free	0.22800
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]	74.020	74.020	2.180
High resolution limit [Å]	2.070	6.530	2.070
Rmerge	0.081	0.038	0.588
Rmeas	0.097	0.045	0.689
Rpim	0.052	0.024	0.359
Total number of observations	223952	7501	35383
Number of reflections	65679	2132	9800
<I/σ(I)>	9.4	21.4	2.5
Completeness [%]	97.5	97.9	99.4
Redundancy	3.4	3.5	3.6
CC(1/2)	0.995	0.996	0.740

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