6UXZ

(S)-4-Amino-5-phenoxypentanoate as a Selective Agonist of the Transcription Factor GabR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 41 21 2
Unit cell lengths	152.650, 152.650, 69.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.800
R-factor	0.2023
Rwork	0.199
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4T4J
RMSD bond length	0.012
RMSD bond angle	1.633
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.093
Number of reflections	20715	3701
<I/σ(I)>	11.2
Completeness [%]	100.0
Redundancy	4.8
CC(1/2)	0.997	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	10% PEG 3350, 100 mM imidazole pH 8.0, and 200 mM Li2SO4