6B6G

Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 18-ID
Synchrotron site	APS
Beamline	18-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	69.633, 228.022, 70.816
Unit cell angles	90.00, 109.14, 90.00

Refinement procedure

Resolution	45.711 - 1.950
R-factor	0.1706
Rwork	0.168
R-free	0.21310
RMSD bond length	0.008
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.900	66.900	2.050
High resolution limit [Å]	1.950	6.160	1.950
Rmerge	0.103	0.042	0.845
Rmeas	0.120	0.049	0.990
Rpim	0.061	0.023	0.507
Total number of observations	577756
Number of reflections	148993	4841	21690
<I/σ(I)>	10.7
Completeness [%]	98.5	99.3	98.4
Redundancy	3.9	4.1	3.8
CC(1/2)	0.996	0.997	0.512

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		297	0.1M ammonium acetate, 0.1M Bis-Tris pH 5.5 and, 17% PEG 10000