36TD
Crystal Structure of IDH2 (R172K) in complex with covalent inhibitor LY3410738
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-07 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9840 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.121, 112.501, 124.498 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.710 - 2.000 |
| R-factor | 0.2155 |
| Rwork | 0.214 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.700 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.170 | 0.859 |
| Number of reflections | 53256 | 7726 |
| <I/σ(I)> | 3.1 | |
| Completeness [%] | 96.3 | |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 100mM Tris pH 8.5, 25% PEG 3350, 200mM Sodium Chloride |
