4ZSY

Pig Brain GABA-AT inactivated by (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94
Spacegroup name	P 1 21 1
Unit cell lengths	69.595, 227.194, 71.304
Unit cell angles	90.00, 108.82, 90.00

Refinement procedure

Resolution	49.703 - 1.700
R-factor	0.1655
Rwork	0.164
R-free	0.19000
RMSD bond length	0.005
RMSD bond angle	1.027
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.068	0.038	0.843
Rmeas	0.079	0.045
Rpim	0.044	0.024	0.578
Total number of observations	712557
Number of reflections	224347
<I/σ(I)>	8.1
Completeness [%]	97.5	99.5	95.3
Redundancy	3.2	3.5	2.9
CC(1/2)		0.997	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	0.1 M Ammonium acetate, 0.1 M Bis-Tris (pH: 5.5), and 17% w/v PEG 10,000 in well solution, pre-inactivated protein at concentration of 12 mg/ml