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 |