3BL0
Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-25 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.550, 42.130, 72.410 |
| Unit cell angles | 90.00, 104.25, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.20144 |
| Rwork | 0.199 |
| R-free | 0.24858 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.360 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.990 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Number of reflections | 21015 | |
| Completeness [%] | 99.8 | 99.6 |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | Tris.HCl pH 7.7-7.8 , sodium 4-(hydroxymercury)benzoate , VAPOR DIFFUSION, HANGING DROP, temperature 277K |
