36UJ
Crystal Structure of IDH1 (R132H) 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 | CCD |
| Collection date | 2016-08-02 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 82.742, 82.742, 299.379 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.560 - 2.442 |
| R-factor | 0.2275 |
| Rwork | 0.226 |
| R-free | 0.25720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.860 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.570 |
| High resolution limit [Å] | 2.442 | 2.442 |
| Rmerge | 0.120 | 0.820 |
| Number of reflections | 36110 | 5461 |
| <I/σ(I)> | 13.2 | |
| Completeness [%] | 97.5 | |
| Redundancy | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 100mM Bis Tris pH 5, 5% DMSO, 22% PEG 3350, 200mM Ammonium Sulfate |
