5EP2

Quorum-Sensing Signal Integrator LuxO - Catalytic Domain in Complex with AzaU Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 61
Unit cell lengths	76.403, 76.403, 82.255
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.930 - 1.421
R-factor	0.161
Rwork	0.160
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.580
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine: 1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.440
High resolution limit [Å]	1.420	3.850	1.420
Rmerge	0.058	0.041	0.731
Total number of observations	596841
Number of reflections	51124
<I/σ(I)>	13.4
Completeness [%]	99.5	97.4	93.1
Redundancy	11.7	14.1	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM Tris buffer pH 8.0, 4 M ammonium acetate