7Y0T

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	57.483, 144.354, 63.236
Unit cell angles	90.00, 100.34, 90.00

Refinement procedure

Resolution	38.900 - 1.890
R-factor	0.169
Rwork	0.168
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7egn
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.180	72.180	1.990
High resolution limit [Å]	1.890	5.960	1.890
Rmerge	0.059	0.044	0.364
Rmeas	0.072	0.055	0.441
Rpim	0.041	0.032	0.247
Total number of observations	232165	6829	34980
Number of reflections	78701	2533	11410
<I/σ(I)>	11.4	20.7	3.1
Completeness [%]	96.8	96.2	96.2
Redundancy	2.9	2.7	3.1
CC(1/2)	0.995	0.986	0.839

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