6HX5
Selenols: a new class of Carbonic Anhydrase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-28 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.414, 41.412, 72.104 |
| Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
| Resolution | 41.000 - 1.440 |
| R-factor | 0.18932 |
| Rwork | 0.188 |
| R-free | 0.20979 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.912 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 1.580 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Number of reflections | 41176 | |
| <I/σ(I)> | 10.93 | |
| Completeness [%] | 98.1 | |
| Redundancy | 5.37 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |
