6DCG
Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-06 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97770 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 70.018, 91.173, 63.051 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.790 - 1.450 |
| R-factor | 0.178 |
| Rwork | 0.177 |
| R-free | 0.19900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ERK |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.480 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.048 | 0.564 |
| Number of reflections | 70144 | 3388 |
| <I/σ(I)> | 27.1 | 2.1 |
| Completeness [%] | 97.1 | 94.7 |
| Redundancy | 5.2 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | 0.1M MES, PH 6.4, 2.0M AMMONIUM SULFATE, 5% PEG 400, 0.5% DMSO, 1% GLYEROL, 0.0005M OLOMOUCINE, 13 DAY SOAK WITH NEW COMPOUND AT 500 MICROMOLAR CONCENTRATION |
