6U8B
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein 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 | 2015-06-12 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.603, 47.166, 68.458 |
| Unit cell angles | 88.20, 89.69, 75.09 |
Refinement procedure
| Resolution | 28.564 - 1.261 |
| R-factor | 0.1332 |
| Rwork | 0.132 |
| R-free | 0.15880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6dy7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.430 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.280 |
| High resolution limit [Å] | 1.260 | 1.260 |
| Rmerge | 0.033 | 0.245 |
| Rmeas | 0.055 | 0.245 |
| Rpim | 0.036 | 0.164 |
| Number of reflections | 142958 | 6226 |
| <I/σ(I)> | 21.1 | 4.2 |
| Completeness [%] | 93.9 | 82.3 |
| Redundancy | 2.2 | 2.1 |
| CC(1/2) | 0.935 | 0.927 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, ammonium acetate, PEG 3350 |
