6U5Y
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 | 2018-07-19 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.9787 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.021, 78.444, 80.199 |
| Unit cell angles | 90.00, 89.96, 90.00 |
Refinement procedure
| Resolution | 28.711 - 1.532 |
| R-factor | 0.1495 |
| Rwork | 0.149 |
| R-free | 0.17670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6dy7 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.080 | 0.554 |
| Rmeas | 0.092 | 0.398 |
| Rpim | 0.039 | 0.204 |
| Number of reflections | 92153 | 4150 |
| <I/σ(I)> | 26.7 | 2.71 |
| Completeness [%] | 99.0 | 89.6 |
| Redundancy | 5.1 | 3.2 |
| CC(1/2) | 0.997 | 0.704 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris pH 6.5, 0.2 M ammonium acetate, 28% PEG 3350 |
