7Y0U

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	57.444, 143.469, 62.344
Unit cell angles	90.00, 98.29, 90.00

Refinement procedure

Resolution	45.170 - 2.000
R-factor	0.2001
Rwork	0.199
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7egn
Data reduction software	HKL-3000
Data scaling software	HKL-2000
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.118	0.057	0.511
Rmeas	0.144	0.069	0.635
Rpim	0.080	0.038	0.371
Total number of observations	172214
Number of reflections	59348	3280	2680
<I/σ(I)>	4.8
Completeness [%]	88.6	95.6	81.1
Redundancy	2.9	3.2	2.6
CC(1/2)		0.989	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.38 M MgCl2, 0.1 M Tris 8.5, 12-18%PEG 3350