7QBH
Selenocarbamates as a novel prodrug-based approach towards Carbonic Anhydrase inhibition (hCA II)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.971700 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.380, 41.480, 72.330 |
| Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
| Resolution | 40.081 - 1.223 |
| Rwork | 0.152 |
| R-free | 0.17700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.952 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.470 | 1.250 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.063 | 0.281 |
| Rmeas | 0.069 | 0.383 |
| Number of reflections | 58986 | 1034 |
| <I/σ(I)> | 15.65 | 2.36 |
| Completeness [%] | 81.9 | |
| Redundancy | 5.47 | 2.05 |
| CC(1/2) | 0.998 | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
