6GDM
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-10 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.722, 70.690, 60.615 |
| Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
| Resolution | 27.470 - 1.910 |
| R-factor | 0.18515 |
| Rwork | 0.182 |
| R-free | 0.24265 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.427 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.156 | 1.970 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmeas | 0.051 | 0.483 |
| Number of reflections | 30330 | 689 |
| <I/σ(I)> | 14 | 1.9 |
| Completeness [%] | 97.7 | 83.6 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 35.0%w/v MPEG 2000, 0.2M (NH4)2SO4, 0.1M HEPES/NaOHpH=7.2, 0.02M Mercaptoethanol |
