4ZSW

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
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	69.601, 227.614, 71.343
Unit cell angles	90.00, 108.97, 90.00

Refinement procedure

Resolution	49.719 - 1.700
R-factor	0.1586
Rwork	0.158
R-free	0.19520
RMSD bond length	0.017
RMSD bond angle	1.650
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	0.079	0.040	0.830
Rmeas	0.093	0.047
Rpim	0.053	0.025	0.598
Total number of observations	681840
Number of reflections	225037
<I/σ(I)>	6.9
Completeness [%]	97.7	99.5	94.7
Redundancy	3	3.3	2.7
CC(1/2)		0.997	0.468

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, concentration of previously inactivated protein is 12 mg/ml