6BKY
Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.665, 274.889, 116.798 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 137.440 - 2.170 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4umx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 137.440 | 2.179 |
| High resolution limit [Å] | 2.170 | 2.171 |
| Rmerge | 0.084 | 0.715 |
| Number of reflections | 159602 | 1667 |
| <I/σ(I)> | 10.1 | 2.1 |
| Completeness [%] | 97.9 | 96 |
| Redundancy | 3.4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 290 | 20% PEG3350, 0.15M D,L-Malic acid pH 7.0 |
