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 |