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 |