6UJJ
Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction
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 | 2015-03-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 81.482, 86.534, 39.746 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.214 - 1.731 |
| R-factor | 0.157 |
| Rwork | 0.155 |
| R-free | 0.18950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y7r |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.075 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.061 | 0.680 |
| Rmeas | 0.065 | 0.729 |
| Rpim | 0.023 | 0.258 |
| Number of reflections | 29896 | 1446 |
| <I/σ(I)> | 22.88 | 3.48 |
| Completeness [%] | 99.8 | 99.4 |
| Redundancy | 7.6 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Hepes, 0.2 M ammonium acetate, 32% PEG3350 |
