6UOZ
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 | 46.711, 56.948, 64.924 |
| Unit cell angles | 108.36, 90.76, 114.17 |
Refinement procedure
| Resolution | 27.532 - 1.532 |
| R-factor | 0.1431 |
| Rwork | 0.142 |
| R-free | 0.16920 |
| 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 | 0.040 | 0.270 |
| Rmeas | 0.056 | 0.260 |
| Rpim | 0.030 | 0.153 |
| Number of reflections | 82534 | 3936 |
| <I/σ(I)> | 30.9 | 5.1 |
| Completeness [%] | 96.1 | 91.4 |
| Redundancy | 3.1 | 2.5 |
| CC(1/2) | 1.000 | 0.881 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, ammonium acetate, PEG 3350 |
