7KJE

F96S epi-isozizaene synthase: complex with 3 Mg2+ and neridronate

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)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	46.680, 76.230, 108.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.340 - 1.600
R-factor	0.1898
Rwork	0.189
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6axo
RMSD bond length	0.006
RMSD bond angle	0.821
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]	62.340	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	51746	2540
<I/σ(I)>	8.9
Completeness [%]	99.8
Redundancy	6.3
CC(1/2)	0.997	0.692

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, 26% PEG3350, 4% v/v 1,3-propanediol