7KJF

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

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	2020-03-04
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	51.530, 46.760, 74.820
Unit cell angles	90.00, 98.34, 90.00

Refinement procedure

Resolution	45.160 - 1.400
R-factor	0.1954
Rwork	0.194
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kb9
RMSD bond length	0.005
RMSD bond angle	0.803
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]	46.760	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	69464	3544
<I/σ(I)>	6.3
Completeness [%]	99.8
Redundancy	3.2
CC(1/2)	0.994	0.559

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, 27% PEG3350, 0.01 M L-Proline