4HYF
Structural basis and SAR for OD 270, a lead stage 1,2,4-triazole based specific Tankyrase1/2 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-06-10 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.28243 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 151.540, 151.540, 140.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.858 - 2.800 |
| R-factor | 0.212 |
| Rwork | 0.211 |
| R-free | 0.22540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mhj |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.676 |
| Data reduction software | PROCESS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.000 | 7.230 | 2.870 |
| High resolution limit [Å] | 2.800 | 5.110 | 2.800 |
| Number of reflections | 175910 | ||
| Completeness [%] | 99.0 | 99 | 98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 310 | 100 mM NaOAc pH 4.5 and 16-26% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 310K |
