3DD8
Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD-486019 with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCED ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-05 |
| Detector | KM4CCD/Sapphire |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.257, 41.586, 72.466 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 14.590 - 1.900 |
| R-factor | 0.20782 |
| Rwork | 0.205 |
| R-free | 0.25586 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q1q |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.383 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.143 | 0.369 |
| Number of reflections | 18182 | |
| <I/σ(I)> | 8.3 | 3.5 |
| Completeness [%] | 98.9 | 94.3 |
| Redundancy | 3.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | 50mM Tris-HCl pH 7.7-7.8, 2mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
