6DAI
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-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-03-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 81.248, 86.360, 40.897 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.889 - 1.630 |
| R-factor | 0.1616 |
| Rwork | 0.159 |
| R-free | 0.18630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y7r |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.024 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1760) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.660 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rpim | 0.025 | 0.261 |
| Number of reflections | 36279 | 1783 |
| <I/σ(I)> | 22.19 | |
| Completeness [%] | 98.7 | 99.9 |
| Redundancy | 7.4 | 7.1 |
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 |
