9JQM

X-ray structure of cytochrome P450 OleT from Lacicoccus alkaliphilus in complex with icosanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	I 21 21 21
Unit cell lengths	82.799, 188.859, 198.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.630 - 2.440
R-factor	0.1844
Rwork	0.182
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.440	2.440
Rmerge	0.076	0.783
Number of reflections	58908	9086
<I/σ(I)>	13.51	1.62
Completeness [%]	99.0	97.9
Redundancy	3.5	6.89
CC(1/2)	0.998	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	Enzyme 10 mg/mL and icosanoic acid 1 mM in 0.1 M NaCl, 0.1 M HEPES pH7.5 and 3.5 M Sodium formate