8SU2

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

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	51.546, 46.841, 75.170
Unit cell angles	90.00, 98.07, 90.00

Refinement procedure

Resolution	51.040 - 1.330
R-factor	0.1609
Rwork	0.160
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.004
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]	51.040	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.049	0.292
Number of reflections	79951	3937
<I/σ(I)>	14.1	3
Completeness [%]	98.0
Redundancy	3.2
CC(1/2)	0.998	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	100 mM Bis-Tris (pH 6.5), 200 mM (NH4)2SO4, 30% (w/v) PEG 3350, 100 mM NaBr