3G4F

Crystal Structure of (+)- -Cadinene Synthase from Gossypium arboreum in complex with 2-fluorofarnesyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Spacegroup name	P 21 3
Unit cell lengths	158.195, 158.195, 158.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.698 - 2.651
R-factor	0.2064
Rwork	0.201
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	The unliganded structure
RMSD bond length	0.010
RMSD bond angle	1.341
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.651	2.651
Rmerge	0.083	0.487
Number of reflections	38457
<I/σ(I)>	13	3.2
Completeness [%]	99.9	99.9
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	crystals of unliganded DCS were gradually transferred to a stabilizing solution containing 100 mM Tris (pH 7.5), 200 mM Li2SO4, 17-19% PEG 4000, 2 mM 2F-FPP and allowed to soak for 16 hours. Crystals were slowly cryoprotected with stabilizing solution containing 2 mM MnCl2 and 25% glycerol and then flash cooled with liquid nitrogen., VAPOR DIFFUSION, HANGING DROP, temperature 298K