36UI
Crystal Structure of IDH2 (R140Q) 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 | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-01 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.721, 116.643, 129.207 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.570 - 2.200 |
| R-factor | 0.2249 |
| Rwork | 0.224 |
| R-free | 0.24720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.600 | 2.220 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.110 | 1.170 |
| Number of reflections | 44206 | 6359 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 99.8 | |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 100mM Tris pH 7.5, 33% PEG 3350, 200mM Sodium Acetate |
