6LOO

Crystal Structure of Class IB terpene synthase bound with geranylcitronellyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-31
Detector	RAYONIX MX225HE
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	50.870, 53.480, 76.540
Unit cell angles	94.63, 104.72, 113.33

Refinement procedure

Resolution	48.120 - 1.990
R-factor	0.1813
Rwork	0.179
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yo8
RMSD bond length	0.006
RMSD bond angle	1.320
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.120	48.120	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.095	0.024	0.842
Rmeas	0.110	0.028	0.978
Total number of observations	184069
Number of reflections	47141	529	3481
<I/σ(I)>	13.65	48.12	2
Completeness [%]	97.8	98.1	96.6
Redundancy	3.905	3.509	3.93
CC(1/2)	0.998	0.998	0.532

Crystallization Conditions

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