5BNL
Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-26 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.230, 41.500, 72.420 |
| Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.2265 |
| Rwork | 0.223 |
| R-free | 0.29320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.551 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 16696 | |
| <I/σ(I)> | 17.2 | |
| Completeness [%] | 99.4 | |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | Tris.HCl pH 7.7-7.8 , sodium 4-(hydroxymercury)benzoate |
