29WA

Structure of Cannabidiolic acid synthase(CBDAS) 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 2 21 21
Unit cell lengths	63.025, 65.996, 135.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.410 - 1.700
R-factor	0.15434
Rwork	0.153
R-free	0.18434
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.821
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]	59.410	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.140	1.430
Rpim	0.060	0.580
Number of reflections	63060	3273
<I/σ(I)>	11.7	1.9
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	1.000	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris-HCl pH 8.5; 25% (w/v) PEG 3350