6UIF
Discovery of fragment-inspired heterocyclic benzenesulfonmides 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 | 2019-07-26 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.825, 56.846, 64.786 |
| Unit cell angles | 107.93, 91.21, 114.29 |
Refinement procedure
| Resolution | 27.510 - 1.603 |
| R-factor | 0.1676 |
| Rwork | 0.167 |
| R-free | 0.19370 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.059 | 0.279 |
| Rmeas | 0.066 | 0.235 |
| Rpim | 0.038 | 0.143 |
| Number of reflections | 69175 | 3243 |
| <I/σ(I)> | 25 | 4.4 |
| Completeness [%] | 92.6 | 86.6 |
| Redundancy | 2.5 | 2.2 |
| CC(1/2) | 0.988 | 0.837 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, Ammonium acetate, PEG 3350 |
