29VZ

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	2024-10-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 4 21 2
Unit cell lengths	102.408, 102.408, 133.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.720 - 2.430
R-factor	0.20006
Rwork	0.197
R-free	0.25889
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.761
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]	66.680	2.520
High resolution limit [Å]	2.430	2.430
Rmerge	0.090	1.410
Rpim	0.030	0.390
Number of reflections	27448	2818
<I/σ(I)>	24.4	3.1
Completeness [%]	100.0
Redundancy	26.5
CC(1/2)	1.000	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	298	1.4 M Na phosphate monobasic monohydrate; potassium phosphate dibasic pH8.2