6BKZ
Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3
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 | 2016-04-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 83.463, 83.463, 299.255 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 80.390 - 2.010 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4umx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| 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] | 299.250 | 2.019 |
| High resolution limit [Å] | 2.010 | 2.012 |
| Rmerge | 0.114 | 1.222 |
| Number of reflections | 71566 | 706 |
| <I/σ(I)> | 16.9 | 2.1 |
| Completeness [%] | 100.0 | 97 |
| Redundancy | 12.5 | 12.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 290 | 18% PEG8K, 0.2M Calcium Acetate, 0.1M Na Cacodylate pH6.5 |
