3LPG

Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-((6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-15
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	167.814, 76.934, 125.810
Unit cell angles	90.00, 124.75, 90.00

Refinement procedure

Resolution	30.859 - 2.425
R-factor	0.206
Rwork	0.204
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k4d
RMSD bond length	0.004
RMSD bond angle	1.023
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.859	2.477
High resolution limit [Å]	2.425	2.425
Rmerge	0.137
Number of reflections	44902
<I/σ(I)>	26.6	4.5
Completeness [%]	89.5	77
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	15% PEG 3350, 0.2 M MgAcetate, 0.02% sodium azide, 5 mM 3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-((6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)urea, pH 7.4, vapor diffusion, hanging drop, temperature 289K