7YDC

Crystal structure of the P450 BM3 heme domain mutant F87L/T268V/V78C in complex with N-imidazolyl-pentanoyl-L-phenylalanine 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 EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.504, 147.179, 64.456
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	37.349 - 1.609
R-factor	0.1781
Rwork	0.178
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.590	73.590	1.700
High resolution limit [Å]	1.600	5.090	1.600
Rmerge	0.067	0.041	0.558
Rmeas	0.080	0.049	0.654
Rpim	0.043	0.026	0.340
Total number of observations		14900	71237
Number of reflections	251625	4241	19668
<I/σ(I)>	11.2	26	2.4
Completeness [%]	97.6	95.3	97.4
Redundancy	3.5	3.5	3.6
CC(1/2)	0.992	0.988	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350