3QYK
Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-12-12 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.280, 41.362, 72.272 |
| Unit cell angles | 90.00, 104.18, 90.00 |
Refinement procedure
| Resolution | 23.357 - 1.469 |
| R-factor | 0.1586 |
| Rwork | 0.158 |
| R-free | 0.17770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.401 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.7_650) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.520 |
| High resolution limit [Å] | 1.469 | 3.170 | 1.470 |
| Rmerge | 0.056 | 0.050 | 0.190 |
| Number of reflections | 39832 | ||
| <I/σ(I)> | 32.8 | ||
| Completeness [%] | 96.0 | 99.5 | 92 |
| Redundancy | 4.9 | 4.9 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6 M sodium citrate, 50 mM Tris-Cl, drug dissolved in DMSO, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
