7Y0S

Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-tyrosyl-L-tyrosine and hydroxylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	57.432, 143.775, 63.043
Unit cell angles	90.00, 99.83, 90.00

Refinement procedure

Resolution	52.660 - 2.060
R-factor	0.2234
Rwork	0.223
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]	71.890	71.890	2.180
High resolution limit [Å]	2.060	6.530	2.060
Rmerge	0.071	0.030	0.496
Rmeas	0.090	0.038	0.619
Rpim	0.054	0.024	0.364
Total number of observations	146021	4535	22213
Number of reflections	59965	1969	8883
<I/σ(I)>	9	19.8	2.4
Completeness [%]	97.1	98.3	98.8
Redundancy	2.4	2.3	2.5
CC(1/2)	0.995	0.996	0.762

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