7WDI

Crystal structure of the P450 BM3 heme domain mutant F87K in complex with N-imidazolyl-hexanoyl-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	2021-06-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	58.413, 149.017, 65.281
Unit cell angles	90.00, 100.35, 90.00

Refinement procedure

Resolution	29.250 - 2.100
R-factor	0.1846
Rwork	0.183
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7egn
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.096	0.055	0.551
Rmeas	0.115	0.065	0.653
Rpim	0.061	0.035	0.347
Total number of observations	214546
Number of reflections	63293	3217	3151
<I/σ(I)>	5.5
Completeness [%]	99.2	98.7	99.1
Redundancy	3.4	3.3	3.4
CC(1/2)		0.993	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M Tris, 0.38 M MgCl2, 12-18% PEG 3350