6DAS
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-04 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.662, 53.709, 65.352 |
| Unit cell angles | 71.85, 89.86, 73.82 |
Refinement procedure
| Resolution | 31.053 - 1.800 |
| R-factor | 0.1792 |
| Rwork | 0.177 |
| R-free | 0.22160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y7r |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.649 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rpim | 0.078 | 0.330 |
| Number of reflections | 51692 | 2560 |
| <I/σ(I)> | 12.11 | 2.1 |
| Completeness [%] | 96.6 | 96.4 |
| Redundancy | 2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M Bis-Tris pH 6.0, 0.2 M ammonium acetate, 28% to 32% PEG3350 |
