5TQH
IDH1 R132H mutant in complex with IDH889
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 | 2012-07-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 81.731, 155.745, 163.048 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 112.620 - 2.200 |
| R-factor | 0.1894 |
| Rwork | 0.188 |
| R-free | 0.22480 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 163.050 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.051 | 0.495 |
| Number of reflections | 106133 | |
| <I/σ(I)> | 20.7 | 3.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.6 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | co-crystallization with protein concentration at 10mG/mL and compound at 250uM; reservoir solution contains 1.6M tri-ammonium citrate and 0.1M Bis-Tris (pH5.5) |
