8SU5

F198T 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	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	53.261, 47.238, 75.154
Unit cell angles	90.00, 95.39, 90.00

Refinement procedure

Resolution	29.330 - 1.480
R-factor	0.1679
Rwork	0.168
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.222
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.330	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.055	0.632
Number of reflections	116473	2826
<I/σ(I)>	12.4	2
Completeness [%]	99.5
Redundancy	3.4
CC(1/2)	0.999	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	100 mM Bis-Tris (pH 6.3), 200 mM (NH4)2SO4, 30% (w/v) PEG 3350