9NO6

Structure of csTOS the Terpinolene Synthase from Cannabis sativa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	C 2 2 21
Unit cell lengths	47.030, 118.413, 204.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.000 - 2.500
R-factor	0.2199
Rwork	0.217
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.493
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	2.562
High resolution limit [Å]	2.500	2.500
Rmerge	0.074	0.400
Number of reflections	17259	863
<I/σ(I)>	6.6	3.9
Completeness [%]	87.8
Redundancy	5.3
CC(1/2)	0.980	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20 mM Tris-HCl pH 7.0, 100 mM MgCl2, 100 mM NaCl, 30% PEG-3350