8EM3
Carbonic Anhydrase II in complex with the diaryl urea molecule J2
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 | 2022-03-03 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.564, 41.601, 72.466 |
| Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
| Resolution | 35.100 - 1.620 |
| R-factor | 0.1549 |
| Rwork | 0.153 |
| R-free | 0.18440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.100 | 1.700 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.070 | 0.340 |
| Rmeas | 0.080 | 0.380 |
| Number of reflections | 31264 | 3057 |
| <I/σ(I)> | 15.3 | |
| Completeness [%] | 99.2 | |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6M Sodium Citrate, 50mM Tris base |
