7YJG

Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M 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	2021-10-17
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.564, 147.738, 64.465
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	28.269 - 1.684
R-factor	0.1656
Rwork	0.164
R-free	0.19230
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]	73.870	73.870	1.770
High resolution limit [Å]	1.680	5.320	1.680
Rmerge	0.060	0.036	0.361
Rmeas	0.073	0.043	0.437
Rpim	0.042	0.024	0.243
Total number of observations	341404	11438	51535
Number of reflections	115711	3698	16898
<I/σ(I)>	7.6	14.5	2.4
Completeness [%]	95.4	96	95.4
Redundancy	3	3.1	3
CC(1/2)	0.994	0.993	0.833

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