6V8D

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	PIXEL
Collection date	2018-12-04
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	202.596, 111.958, 57.873
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	31.360 - 2.250
R-factor	0.1587
Rwork	0.157
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oat
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	2.330
High resolution limit [Å]	2.250	2.250
Number of reflections	54461	3671
<I/σ(I)>	15
Completeness [%]	91.7
Redundancy	6.9
CC(1/2)	0.997	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	16.5% PEG 1000 240 mM NaCl 25% glycerol 50 mM Tricine pH 7.8