6U09
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2018-06-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.12011 |
| Spacegroup name | P 1 |
| Unit cell lengths | 38.100, 38.240, 147.790 |
| Unit cell angles | 95.50, 87.28, 101.85 |
Refinement procedure
| Resolution | 73.525 - 1.790 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dt6 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (phenix-1.13-2998) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 146.990 | 146.990 | 1.150 |
| High resolution limit [Å] | 1.130 | 6.170 | 1.130 |
| Rmerge | 0.069 | 0.027 | 2.293 |
| Rmeas | 0.082 | 0.031 | 3.047 |
| Rpim | 0.044 | 0.016 | 1.981 |
| Total number of observations | 674897 | 6827 | 270 |
| Number of reflections | 202752 | 1816 | 158 |
| <I/σ(I)> | 5.3 | 32.8 | 0.4 |
| Completeness [%] | 66.2 | 97.4 | 1 |
| Redundancy | 3.3 | 3.8 | 1.7 |
| CC(1/2) | 0.998 | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.2 | 298 | HEPES, MPD, PEG 6K, NDSB-256 |
