7W6E

Polyketide cyclase OAC-F24I mutant from Cannabis sativa in complex with 6-heptylresorcylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.07000
Spacegroup name	P 1
Unit cell lengths	32.574, 39.453, 43.083
Unit cell angles	71.14, 76.50, 67.51

Refinement procedure

Resolution	40.450 - 1.380
R-factor	0.1375
Rwork	0.136
R-free	0.16200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b08
RMSD bond length	0.011
RMSD bond angle	1.225
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.450	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.042	0.263
Rmeas	0.057	0.353
Number of reflections	70848	1781
<I/σ(I)>	14.3	4.1
Completeness [%]	94.8	92.5
Redundancy	4.1	4.1
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5, 35% PEG3350