4JHZ

Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide

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	2011-07-04
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	168.305, 77.408, 126.291
Unit cell angles	90.00, 124.84, 90.00

Refinement procedure

Resolution	46.508 - 2.831
R-factor	0.1983
Rwork	0.196
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k46
RMSD bond length	0.003
RMSD bond angle	0.903
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1299))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.508	2.920
High resolution limit [Å]	2.830	2.830
Number of reflections	31648
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	17% PEG 3350, 0.25 M MgAcetate, 0.02% sodium azide, 1mM 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, pH 7.4, vapor diffusion, hanging drop, temperature 289K, VAPOR DIFFUSION, HANGING DROP