7W6F

Polyketide cyclase OAC-F24I mutant from Cannabis sativa in complex with 6-nonylresorcylic 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)	1.070000
Spacegroup name	P 1
Unit cell lengths	32.849, 39.317, 43.005
Unit cell angles	70.91, 76.38, 67.38

Refinement procedure

Resolution	40.320 - 1.580
R-factor	0.1486
Rwork	0.148
R-free	0.16860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b08
RMSD bond length	0.006
RMSD bond angle	1.007
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]	40.320	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.048	0.304
Rmeas	0.067	0.430
Number of reflections	47509	1188
<I/σ(I)>	9.4	2.5
Completeness [%]	96.0	93.8
Redundancy	3.7	3.7
CC(1/2)	0.998	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES-NaOH pH 6.5, 25% PEG3350