7EGN

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9789
Spacegroup name	P 1 21 1
Unit cell lengths	58.670, 147.557, 64.324
Unit cell angles	90.00, 99.98, 90.00

Refinement procedure

Resolution	39.430 - 2.700
R-factor	0.2035
Rwork	0.200
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b2v
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.168	0.096	0.670
Rmeas	0.200	0.116	0.810
Rpim	0.108	0.064	0.451
Total number of observations	101089
Number of reflections	29471	1490	1460
<I/σ(I)>	4.3
Completeness [%]	99.8	99	100
Redundancy	3.4	3.3	3.2
CC(1/2)		0.980	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris, 0.2M MgCl2, 27% PEG 3350