8FR4
Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3j
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.271, 41.433, 72.204 |
| Unit cell angles | 90.00, 103.60, 90.00 |
Refinement procedure
| Resolution | 39.768 - 1.123 |
| R-factor | 0.1687 |
| Rwork | 0.169 |
| R-free | 0.17310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zao |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.869 |
| 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] | 39.800 | 1.200 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.050 | 0.760 |
| Number of reflections | 279296 | 19725 |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 92.0 | |
| 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 |
