7YJD

Crystal structure of the P450 BM3 heme domain mutant F87A 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	58.516, 148.063, 64.758
Unit cell angles	90.00, 100.09, 90.00

Refinement procedure

Resolution	28.810 - 1.900
R-factor	0.1858
Rwork	0.185
R-free	0.21240
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.069	0.025	0.862
Rmeas	0.074	0.027	0.936
Rpim	0.028	0.010	0.361
Total number of observations	571382
Number of reflections	85282	4351	4195
<I/σ(I)>	6.9
Completeness [%]	99.2	99.1	99
Redundancy	6.7	6.8	6.4
CC(1/2)		0.999	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350