6OUD
Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-694B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.885, 40.965, 71.511 |
| Unit cell angles | 90.00, 103.76, 90.00 |
Refinement procedure
| Resolution | 31.948 - 1.256 |
| R-factor | 0.1746 |
| Rwork | 0.174 |
| R-free | 0.19050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.216 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.950 | 1.301 |
| High resolution limit [Å] | 1.256 | 1.256 |
| Rmerge | 0.050 | 0.880 |
| Number of reflections | 60937 | 5768 |
| <I/σ(I)> | 11.02 | |
| Completeness [%] | 95.0 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M sodium citrate, 50mM Tris Hal, pH 7.8 |
