5KE0
Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers
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 | 2011-07-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.105, 91.334, 62.917 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.930 - 1.680 |
| R-factor | 0.1689 |
| Rwork | 0.168 |
| R-free | 0.19050 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS ((VERSION December 6 2010)) |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.920 | 1.686 |
| High resolution limit [Å] | 1.680 | 1.681 |
| Rmerge | 0.067 | 0.635 |
| Number of reflections | 47325 | |
| <I/σ(I)> | 16.7 | 2.6 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.3 | 6.7 |
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. 10 DAY SOAK WITH NEW COMPOUND AT 500 MICROMOLAR CONCENTRATION |
