7Y0R

Crystal structure of the P450 BM3 heme domain mutant F87L/V78S/A184V in complex with N-imidazolyl-hexanoyl-L-phenylalanine, p-toluidine 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	2021-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	59.034, 149.907, 65.763
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	39.710 - 2.090
R-factor	0.2145
Rwork	0.214
R-free	0.24110
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]	74.950	74.950	2.200
High resolution limit [Å]	2.090	6.600	2.090
Rmerge	0.171	0.114	0.657
Rmeas	0.203	0.134	0.775
Rpim	0.109	0.070	0.406
Total number of observations		7543	35045
Number of reflections	65192	2119	9719
<I/σ(I)>	5.2	8.7	2.4
Completeness [%]	98.3	98.4	99.8
Redundancy	3.4	3.6	3.6
CC(1/2)	0.971	0.978	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350