6BL1
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13
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 | 2015-07-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 98.610, 273.806, 114.786 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.780 - 2.020 |
| R-factor | 0.185 |
| Rwork | 0.183 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4umx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| 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] | 114.786 | 2.023 |
| High resolution limit [Å] | 2.017 | 2.017 |
| Rmerge | 0.097 | 1.076 |
| Number of reflections | 102200 | 6616 |
| <I/σ(I)> | 14.5 | 2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.6 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.4 | 290 | 2% PEG3350, 0.2M Potassium/Sodium tartrate |
