9IST

Crystal Structure of Cytochrome P450BM3 VI-18A12 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-19
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.482, 148.785, 61.374
Unit cell angles	90.00, 98.91, 90.00

Refinement procedure

Resolution	47.000 - 2.270
R-factor	0.19227
Rwork	0.189
R-free	0.25946
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.698
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.340
High resolution limit [Å]	2.270	2.270
Rmerge	0.319	1.327
Rmeas	0.351	1.453
Rpim	0.141	0.582
Total number of observations	282581
Number of reflections	46574	4291
<I/σ(I)>	5.5
Completeness [%]	97.6	98
Redundancy	6.1	6.2
CC(1/2)	0.970	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.4	293	PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone