6G97
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 | 49.023, 70.399, 61.624 |
Unit cell angles | 90.00, 112.39, 90.00 |
Refinement procedure
Resolution | 45.330 - 1.900 |
R-factor | 0.164 |
Rwork | 0.160 |
R-free | 0.22300 |
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] | 45.330 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.863 | |
Rmeas | 0.062 | |
Number of reflections | 30540 | 1576 |
<I/σ(I)> | 12 | |
Completeness [%] | 98.1 | 91.6 |
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 |