5EP3

Quorum-Sensing Signal Integrator LuxO - Catalytic Domain Bound to CV-133 Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-12-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	76.527, 76.527, 82.259
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.394 - 1.800
R-factor	0.1954
Rwork	0.194
R-free	0.23250
RMSD bond length	0.004
RMSD bond angle	0.651
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.10-2155_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.000	22.000	1.830
High resolution limit [Å]	1.800	4.870	1.800
Rmerge	0.043	0.023	0.546
Total number of observations	132416
Number of reflections	25305
<I/σ(I)>	20.5
Completeness [%]	99.5	97.6	99.9
Redundancy	5.2	5.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.4 M ammonium sulfate, 0.1 M HEPES pH 7.5