6G92
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-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-13 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.794, 71.011, 60.178 |
Unit cell angles | 90.00, 108.98, 90.00 |
Refinement procedure
Resolution | 30.120 - 1.990 |
R-factor | 0.167 |
Rwork | 0.164 |
R-free | 0.22700 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.080 |
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] | 46.140 | 2.030 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.850 | |
Rmeas | 0.153 | |
Number of reflections | 26685 | 561 |
<I/σ(I)> | 5.8 | |
Completeness [%] | 99.4 | 95.5 |
Redundancy | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 0.2M (NH4)2SO4, 0.1M HEPES/NaOHpH=7.2, 34.0%w/v MPEG 2000, 0.02M Mercaptoethanol |