6D6O

The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	80
Detector technology	CCD
Collection date	2014-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	56.020, 84.280, 76.640
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	25.000 - 1.650
R-factor	0.22445
Rwork	0.223
R-free	0.25941
RMSD bond length	0.005
RMSD bond angle	1.023
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.750
High resolution limit [Å]	1.650	1.650
Number of reflections	79665
<I/σ(I)>	13.4
Completeness [%]	99.9
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282	80 mM calcium acetate, 40 mM HEPES (pH 7.3), 3 mM dithiothreitol, and 16% polyethylene glycol 4000