4JA8
Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.656, 119.661, 125.542 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.900 - 1.550 |
| R-factor | 0.1834 |
| Rwork | 0.182 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.145 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.610 |
| High resolution limit [Å] | 1.550 | 3.340 | 1.550 |
| Rmerge | 0.054 | 0.026 | 0.422 |
| Number of reflections | 128343 | ||
| <I/σ(I)> | 13.9 | ||
| Completeness [%] | 99.8 | 99.8 | 98.8 |
| Redundancy | 6.7 | 7.2 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 298 | Crystals of the IDH2/R140Q:AGI-6780 complex were grown by hanging drop vapor diffusion at 18C after mixing the IDH2/R140Q:AGI-6780 sample with a 2 to 1 volume of protein to reservoir solution. Reservoir solution was comprised of 0.2 M Calcium chloride, 0.1 M TRIS (pH 8.5) and 25 % w/v PEG 4000. Seeding methods were used to grow diffraction quality crystals, VAPOR DIFFUSION, temperature 298K |
