6U8O
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-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-28 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.831, 50.200, 62.409 |
| Unit cell angles | 90.00, 112.97, 90.00 |
Refinement procedure
| Resolution | 28.825 - 1.600 |
| R-factor | 0.1475 |
| Rwork | 0.146 |
| R-free | 0.18380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6dy7 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.799 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.075 | 0.545 |
| Rmeas | 0.101 | 0.615 |
| Rpim | 0.045 | 0.279 |
| Number of reflections | 44013 | 2143 |
| <I/σ(I)> | 29.3 | 2.9 |
| Completeness [%] | 100.0 | 99.6 |
| Redundancy | 4.9 | 4.7 |
| CC(1/2) | 0.930 | 0.805 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, ammonium acetate, PEG 3350 |
