7KJG

F96M epi-isozizaene synthase: complex with 3 Mg2+ and BTAC

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 EIGER X 9M
Wavelength(s)	.98
Spacegroup name	P 1 21 1
Unit cell lengths	51.620, 46.950, 75.120
Unit cell angles	90.00, 97.81, 90.00

Refinement procedure

Resolution	45.110 - 1.300
R-factor	0.1773
Rwork	0.177
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kb9
RMSD bond length	0.005
RMSD bond angle	0.793
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]	46.950	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	84334	14394
<I/σ(I)>	6.3
Completeness [%]	96.3
Redundancy	3.4
CC(1/2)	0.995	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.08 mM Bis-Tris, pH 5.5, 0.02 mM Bis-Tris, pH 7.5, 0.2 M ammonium sulfate, 30% PEG3350, 0.01 M beta-nicotinamide adenine dinucleotide hydrate