6G9A
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 | PIXEL |
Collection date | 2015-02-10 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.919, 70.291, 60.928 |
Unit cell angles | 90.00, 110.87, 90.00 |
Refinement procedure
Resolution | 45.710 - 1.910 |
R-factor | 0.182 |
Rwork | 0.178 |
R-free | 0.25000 |
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] | 45.710 | 1.960 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmeas | 0.088 | 1.383 |
Number of reflections | 29983 | 2346 |
<I/σ(I)> | 9 | |
Completeness [%] | 99.4 | 98.9 |
Redundancy | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 0.3M (NH4)2SO4, 32.0%w/v MPEG 2000, 0.1M HEPES/NaOHpH=7.2, 0.02M Mercaptoethanol |