8FR2
Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3h
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 | 2018-04-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.879, 41.193, 71.976 |
| Unit cell angles | 90.00, 103.84, 90.00 |
Refinement procedure
| Resolution | 31.900 - 1.307 |
| R-factor | 0.1649 |
| Rwork | 0.164 |
| R-free | 0.17920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zao |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.202 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.900 | 1.400 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.040 | 0.570 |
| Number of reflections | 57559 | 17491 |
| <I/σ(I)> | 14.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6 M sodium citrate, 50 mM Tris base |
