8V3K

F95S-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	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	53.110, 47.098, 75.312
Unit cell angles	90.00, 95.35, 90.00

Refinement procedure

Resolution	29.330 - 1.470
R-factor	0.1714
Rwork	0.171
R-free	0.19260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.298
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]	29.330	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.072	0.442
Number of reflections	62835	2934
<I/σ(I)>	9.7	1.7
Completeness [%]	99.7
Redundancy	3.8
CC(1/2)	0.997	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.1 M BisTris (6.4), 0.2 M Ammonium Sulfate, 0.05 M NaF, 31% (w/v) PEG 3350