8SU3

F95S 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	51.593, 46.811, 75.254
Unit cell angles	90.00, 97.90, 90.00

Refinement procedure

Resolution	74.540 - 1.290
R-factor	0.151
Rwork	0.150
R-free	0.16150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.125
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]	74.540	1.310
High resolution limit [Å]	1.290	1.290
Rmerge	0.053	0.439
Number of reflections	87503	4199
<I/σ(I)>	12.8	2.4
Completeness [%]	97.7
Redundancy	3.2
CC(1/2)	0.998	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	100 mM Bis-Tris (pH 6.6), 200 mM (NH4)2SO4, 30% (w/v) PEG 3350