3F8E
Coumarins are a novel class of suicide carbonic anhydrase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-26 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.170, 41.600, 72.230 |
| Unit cell angles | 90.00, 104.62, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.20222 |
| Rwork | 0.199 |
| R-free | 0.26846 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.365 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.345 | |
| Number of reflections | 16598 | |
| <I/σ(I)> | 12.96 | 3.1 |
| Redundancy | 4.7 | 3.5 |
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 |
