8SU1

F96H epi-Isozizaene Synthase: complex with 3 Mg2+ and pamidronate

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	2022-12-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	51.682, 46.984, 75.537
Unit cell angles	90.00, 98.14, 90.00

Refinement procedure

Resolution	39.780 - 1.370
R-factor	0.1597
Rwork	0.159
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.183
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]	74.000	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.038	0.249
Number of reflections	74716	3544
<I/σ(I)>	19.3	4.2
Completeness [%]	98.9
Redundancy	3.3
CC(1/2)	0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	100 mM Bis-Tris (pH 7.0), 200 mM (NH4)2SO4, 26% (w/v) PEG 3350