2WEJ
Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.432, 41.223, 72.038 |
| Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
| Resolution | 16.430 - 1.450 |
| R-factor | 0.191 |
| Rwork | 0.189 |
| R-free | 0.22000 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.394 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 20.000 |
| High resolution limit [Å] | 1.450 |
| Rmerge | 0.070 |
| Number of reflections | 299961 |
| <I/σ(I)> | 10 |
| Completeness [%] | 98.2 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
