4O6E
Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2009-10-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97740 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.850, 65.766, 52.654 |
| Unit cell angles | 90.00, 95.00, 90.00 |
Refinement procedure
| Resolution | 46.670 - 1.950 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.22320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 23214 | |
| Completeness [%] | 99.8 | 98.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 10% PEG3350, 0.2 M proline, and 0.1 M HEPES pH7.5, in a 24-well Linbro plates incubated at 4 C, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
