2J47
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with a imidazole-pugnac hybrid inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 188.426, 51.340, 85.474 |
| Unit cell angles | 90.00, 100.22, 90.00 |
Refinement procedure
| Resolution | 92.850 - 1.980 |
| R-factor | 0.193 |
| Rwork | 0.192 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cho |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.482 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.040 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.080 | 0.490 |
| Number of reflections | 53713 | |
| <I/σ(I)> | 17 | 3 |
| Completeness [%] | 100.0 | 99 |
| Redundancy | 4.5 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 0.6M SODIUM ACETATE,13% (V/V) PEG3500, 0.1M MES PH6.0, 10% (V/V) GLYCEROL, pH 6.00 |
