6LOP

Crystal Structure of Class IB terpene synthase bound with geranylgeraniol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2018-06-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	50.964, 53.403, 76.349
Unit cell angles	94.64, 104.63, 113.45

Refinement procedure

Resolution	47.960 - 1.910
R-factor	0.1633
Rwork	0.161
R-free	0.20220
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6loo
RMSD bond length	0.004
RMSD bond angle	1.238
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.010	47.960	1.950
High resolution limit [Å]	1.910	8.960	1.910
Rmerge	0.050	0.025	0.540
Rmeas	0.059	0.029	0.640
Rpim	0.031	0.015	0.338
Number of reflections	52514	516	3479
<I/σ(I)>	10
Completeness [%]	96.8	98.7	95.5
Redundancy	3.4	3.6	3.5
CC(1/2)	0.999	0.999	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.3	298	PEG3350, Ammonium Acetate, Magnesium Chloride, Methanol