6UJH
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 | 2014-11-25 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.135, 47.274, 68.542 |
| Unit cell angles | 89.98, 90.50, 104.35 |
Refinement procedure
| Resolution | 27.462 - 1.493 |
| R-factor | 0.1483 |
| Rwork | 0.146 |
| R-free | 0.16850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y7r |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.222 |
| 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 | 1.530 |
| High resolution limit [Å] | 1.493 | 1.500 |
| Rmerge | 0.059 | 0.270 |
| Rmeas | 0.077 | 0.350 |
| Rpim | 0.048 | 0.220 |
| Number of reflections | 87702 | 4131 |
| <I/σ(I)> | 12.46 | 3.15 |
| Completeness [%] | 94.7 | |
| Redundancy | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M Hepes, 0.2 M ammonium acetate, 32% PEG3350 |
