8SU4

F198S epi-Isozizaene Synthase: complex with 3 Mg2+, inorganic pyrophosphate, and benzyl triethyl ammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.883, 46.987, 75.530
Unit cell angles	90.00, 95.86, 90.00

Refinement procedure

Resolution	75.130 - 1.430
R-factor	0.1724
Rwork	0.172
R-free	0.18940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.045
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.130	1.450
High resolution limit [Å]	1.430	1.430
Rmerge	0.038	0.806
Number of reflections	67562	3292
<I/σ(I)>	15.7	1.5
Completeness [%]	98.9
Redundancy	3.3
CC(1/2)	0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	100 mM Bis-Tris (pH 6.4), 200 mM (NH4)2SO4, 28% (w/v) PEG 3350