9WF7

Guaiadiene synthase complexed with farnesyl S-thiolodiphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-01
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 2 3
Unit cell lengths	159.881, 159.881, 159.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.840 - 2.501
R-factor	0.1937
Rwork	0.192
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.840	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.136	0.395
Rmeas	0.158	0.455
Rpim	0.078	0.221
Number of reflections	46661	4596
<I/σ(I)>	5.6
Completeness [%]	98.9
Redundancy	3.8
CC(1/2)	0.980	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Tris-HCl pH 7.5, 0.2 M LiCl, 14% (w/v) PEG 6,000, 5% (v/v) glycerol, 15% (w/v) sucrose, and 25% (w/v) hexammine cobalt (III)