7YDA

Crystal structure of the P450 BM3 heme domain mutant F87V/T268V/A184V 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	58.505, 147.013, 64.541
Unit cell angles	90.00, 99.96, 90.00

Refinement procedure

Resolution	39.434 - 1.557
R-factor	0.1684
Rwork	0.168
R-free	0.19830
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]	73.510	73.510	1.640
High resolution limit [Å]	1.557	4.920	1.560
Rmerge	0.061	0.036	0.449
Rmeas	0.073	0.042	0.526
Rpim	0.039	0.022	0.272
Total number of observations		17122	77754
Number of reflections	271644	4711	21347
<I/σ(I)>	11.8	28.2	2.5
Completeness [%]	96.5	96	95.8
Redundancy	3.4	3.6	3.6
CC(1/2)	0.995	0.996	0.794

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