6VYD

Terpenoid Cyclase FgGS in Complex with Mg, Inorganic Pyrophosphate, and Benzyltriethylammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	48.599, 87.260, 163.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.170 - 1.460
R-factor	0.1513
Rwork	0.150
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ert
RMSD bond length	0.010
RMSD bond angle	1.082
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.170	1.510
High resolution limit [Å]	1.460	1.460
Rmerge	0.070	0.920
Rpim	0.043	0.567
Number of reflections	118843	11626
<I/σ(I)>	11.2	1.8
Completeness [%]	98.3
Redundancy	6.7
CC(1/2)	0.998	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL FgGS, 2 mM BTAC, 10 mM magnesium chloride, 2 mM sodium pyrophosphate, 0.2 M NaCl, 0.1 M Bis-Tris (pH 5.5), 25% (w/v) PEG 3350