6BL0
Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11
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 | 2015-08-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 98.195, 274.328, 115.059 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 137.160 - 2.170 |
| R-factor | 0.197 |
| Rwork | 0.196 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4umx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| 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] | 137.160 | 2.172 |
| High resolution limit [Å] | 2.165 | 2.165 |
| Rmerge | 0.063 | 0.878 |
| Number of reflections | 82858 | 813 |
| <I/σ(I)> | 17.8 | 2.1 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 6.6 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 290 | 20% PEG 1500, 0.2M Sodium Chloride, 5% Ethylene Glycol, 0.1M HEPES pH 7.5 |
