6OUH
Carbonic Anhydrase II mimic complexed with benzene sulfonamide MB11-710A
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 | 2018-03-07 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.352, 41.244, 71.853 |
| Unit cell angles | 90.00, 104.37, 90.00 |
Refinement procedure
| Resolution | 25.300 - 1.449 |
| R-factor | 0.1635 |
| Rwork | 0.162 |
| R-free | 0.19370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.041 |
| RMSD bond angle | 1.275 |
| 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] | 25.540 | 1.501 |
| High resolution limit [Å] | 1.449 | 1.449 |
| Rmerge | 0.040 | 0.620 |
| Number of reflections | 42354 | 4039 |
| <I/σ(I)> | 17.04 | |
| Completeness [%] | 99.0 | |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.6M sodium citrate, 50mM Tris HCl, pH 7.8 |
