6G93
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 | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-01 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.812, 70.514, 60.994 |
Unit cell angles | 90.00, 110.30, 90.00 |
Refinement procedure
Resolution | 43.950 - 1.670 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.21300 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.950 | 1.680 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.030 | 1.166 |
Number of reflections | 45501 | 1134 |
<I/σ(I)> | 19.4 | |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 0.1M HEPES/NaOHpH=7.2, 34.0%w/v MPEG 2000, 0.02M Mercaptoethanol, 0.2M (NH4)2SO4 |