2OSM
Inhibition of Carbonic Anhydrase II by Thioxolone: A Mechanistic and Structural Study
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 277 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.897, 41.756, 73.126 |
| Unit cell angles | 90.00, 104.69, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| Rwork | 0.187 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tbt |
| RMSD bond angle | 0.004 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 30184 | |
| Completeness [%] | 90.6 | 75.2 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | Tris-HCl, sodium citrate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
