6U5M
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 | 2017-11-13 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.9787 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 134.390, 46.672, 112.517 |
| Unit cell angles | 90.00, 117.30, 90.00 |
Refinement procedure
| Resolution | 29.854 - 1.800 |
| R-factor | 0.1634 |
| Rwork | 0.163 |
| R-free | 0.18570 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.105 | 0.535 |
| Rmeas | 0.119 | 0.476 |
| Rpim | 0.056 | 0.243 |
| Number of reflections | 54881 | 2611 |
| <I/σ(I)> | 12.3 | |
| Completeness [%] | 94.7 | 91 |
| Redundancy | 3.8 | 3 |
| CC(1/2) | 0.928 | 0.546 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, ammonium acetate, PEG 3350 |
