6E1Y
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-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-07-06 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.971, 61.573, 64.668 |
| Unit cell angles | 110.47, 91.22, 112.27 |
Refinement procedure
| Resolution | 29.016 - 1.219 |
| R-factor | 0.1699 |
| Rwork | 0.170 |
| R-free | 0.18160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6d9x |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.113 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((dev_3139: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.240 |
| High resolution limit [Å] | 1.219 | 1.220 |
| Rmerge | 0.040 | 0.292 |
| Number of reflections | 173496 | |
| <I/σ(I)> | 14.68 | |
| Completeness [%] | 94.1 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M Bis-Tris pH 6.0 or Hepes pH 7.5, 0.2 M ammonium acetate, 28% to 32% PEG3350 |
