7KJ8

Wild-type epi-isozizaene synthase: complex with 3 Mg2+ and pamidronate

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	2020-06-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.540, 46.890, 75.470
Unit cell angles	90.00, 96.69, 90.00

Refinement procedure

Resolution	52.180 - 1.900
R-factor	0.1881
Rwork	0.185
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kb9
RMSD bond length	0.006
RMSD bond angle	0.776
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.180	1.980
High resolution limit [Å]	1.900	1.900
Rmerge	0.120
Number of reflections	88651	1828
<I/σ(I)>	6.3
Completeness [%]	98.3	98.3
Redundancy	3.2
CC(1/2)	0.988	0.575

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.05 mM Bis-Tris, pH 5.5, 0.05 mM Bis-Tris, pH 7.5, 0.2 M ammonium sulfate, 25% PEG3350