3RIK
The acid beta-glucosidase active site exhibits plasticity in binding 3,4,5,6-tetrahydroxyazepane-based inhibitors: implications for pharmacological chaperone design for gaucher disease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Detector technology | CCD |
| Collection date | 2007-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 107.980, 91.553, 152.213 |
| Unit cell angles | 90.00, 110.70, 90.00 |
Refinement procedure
| Resolution | 46.500 - 2.480 |
| R-factor | 0.165 |
| Rwork | 0.162 |
| R-free | 0.22500 |
| Structure solution method | RIGID BODY REFINEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.794 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 46.500 |
| High resolution limit [Å] | 2.480 |
| Number of reflections | 88126 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.6 | 298 | 11-12% PEG 3350, 0.18-0.205 M ammonium sulfate, and 0.1 M acetate buffer, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
