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 |