6BKX
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1
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 | 2015-07-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 95.301, 274.911, 116.897 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 137.460 - 1.650 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.18700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4umx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| 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] | 137.460 | 1.654 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.077 | 1.144 |
| Number of reflections | 184054 | 1787 |
| <I/σ(I)> | 15.2 | 2 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 6.7 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.4 | 290 | 20% PEG 3350, 0.2M Potassium/Sodium tartrate |
