6V8C

Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-12
Detector	RAYONIX MX-300
Wavelength(s)	0.98
Spacegroup name	P 31 1 2
Unit cell lengths	193.782, 193.782, 57.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.970 - 1.900
R-factor	0.2401
Rwork	0.239
R-free	0.26750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oat
Data reduction software	MOLREP
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.990	1.920
High resolution limit [Å]	1.900	1.900
Number of reflections	92236	2515
<I/σ(I)>	1.34
Completeness [%]	96.2
Redundancy	18.4
CC(1/2)	0.989	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16.5% PEG 1000 240 mM NaCl 25% glycerol.