2X0Y
Screening-based discovery of drug-like O-GlcNAcase inhibitor scaffolds
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 130.405, 148.549, 151.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.880 - 2.250 |
| R-factor | 0.20433 |
| Rwork | 0.203 |
| R-free | 0.24650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cbj |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.799 |
| Data scaling software | DENZO |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.110 | 0.430 |
| Number of reflections | 71167 | |
| <I/σ(I)> | 14.8 | 3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.2 M AMMONIUM SULFATE, 0.1 M SODIUM CACODYLATE PH 6.5 AND 30 % PEG 8000 AND GAMMA-BUTYROLACTONE |
