8AO6
electrophilic inhibitor (7) of ERK2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-16 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.894, 71.026, 60.215 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 56.790 - 1.811 |
R-factor | 0.1746 |
Rwork | 0.172 |
R-free | 0.22150 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.070 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.8 (16-JUL-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.792 | 1.850 |
High resolution limit [Å] | 1.811 | 1.811 |
Rmeas | 0.036 | 0.235 |
Number of reflections | 35422 | 991 |
<I/σ(I)> | 17.7 | |
Completeness [%] | 90.3 | |
Redundancy | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 0.25M (NH4)2SO4 33% MPEG 2000 0.02M Mercaptoethanol 0.1M pH=7.2 HEPES/NaOH |