6IC2
Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.826 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.418, 41.385, 72.320 |
| Unit cell angles | 90.00, 104.54, 90.00 |
Refinement procedure
| Resolution | 41.060 - 1.150 |
| R-factor | 0.2437 |
| Rwork | 0.243 |
| R-free | 0.26841 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.166 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.060 | 1.190 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Number of reflections | 81956 | |
| <I/σ(I)> | 11.39 | |
| Completeness [%] | 94.9 | |
| Redundancy | 3.26 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 1.7 M sodium citrate, 50 mM Tris pH 8.0 |
