7YDL

Crystal structure of the P450 BM3 heme domain mutant F87A/T268I/A184V/A82T in complex with N-imidazolyl-hexanoyl-L-phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.410, 148.040, 64.120
Unit cell angles	90.00, 100.10, 90.00

Refinement procedure

Resolution	37.010 - 1.580
R-factor	0.1783
Rwork	0.177
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
Data reduction software	xia2
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]	37.920	37.920	1.620
High resolution limit [Å]	1.580	7.070	1.580
Rmerge	0.048	0.029	0.554
Rmeas	0.057	0.034	0.656
Rpim	0.031	0.019	0.348
Total number of observations		5150	37007
Number of reflections	270943	1627	10773
<I/σ(I)>	13.4	31.9	2.1
Completeness [%]	98.8	96.7	99.9
Redundancy	3.3	3.2	3.4
CC(1/2)	0.998	0.997	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M magnesium formate dihydrate, 0.2 M Magnesium chloride hexahydrate, 15% PEG3350