7WDH

Crystal structure of the P450 BM3 heme domain mutant F87A 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	58.893, 148.005, 65.467
Unit cell angles	90.00, 100.24, 90.00

Refinement procedure

Resolution	37.570 - 1.680
R-factor	0.179
Rwork	0.179
R-free	0.19950
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]	74.000	74.000	1.770
High resolution limit [Å]	1.680	5.300	1.680
Rmerge	0.054	0.035	0.498
Rmeas	0.064	0.042	0.584
Rpim	0.034	0.022	0.305
Total number of observations	415780	14140	64090
Number of reflections	121516	3908	17713
<I/σ(I)>	11.6	26.1	2.5
Completeness [%]	96.6	96.3	96.7
Redundancy	3.4	3.6	3.6
CC(1/2)	0.998	0.998	0.812

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