29VY

Structure of Tetrahydrocannabinolic acid synthase(THCAS) in complex with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2025-07-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	58.131, 134.932, 196.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.810 - 2.330
R-factor	0.25247
Rwork	0.250
R-free	0.30344
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.647
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.970	2.380
High resolution limit [Å]	2.330	2.330
Rmerge	0.110	0.750
Rpim	0.040	0.280
Number of reflections	67180	4425
<I/σ(I)>	14.3	3.2
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1 M Bis-Tris pH 5.5; 25% (w/v) PEG 3350;