3LPF

Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 1-((6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-25
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	168.058, 77.409, 126.152
Unit cell angles	90.00, 124.66, 90.00

Refinement procedure

Resolution	50.000 - 2.260
R-factor	0.211
Rwork	0.209
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k4d
RMSD bond length	0.011
RMSD bond angle	1.594
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.260	6.240	2.300
Rmerge	0.128	0.095	0.465
Number of reflections	59357
<I/σ(I)>	13.7
Completeness [%]	96.9	99.5	78.9
Redundancy	6.8	7.3	5

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, 1mM 1-((6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea, pH 7.4, vapor diffusion, hanging drop, temperature 289K