6UIK
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 | 2018-03-23 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.978 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 134.263, 46.880, 112.842 |
Unit cell angles | 90.00, 117.39, 90.00 |
Refinement procedure
Resolution | 28.979 - 1.600 |
R-factor | 0.1598 |
Rwork | 0.159 |
R-free | 0.18250 |
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 | 0.056 | 0.220 |
Rmeas | 0.066 | 0.224 |
Rpim | 0.025 | 0.089 |
Number of reflections | 80531 | 3949 |
<I/σ(I)> | 43.1 | 8.6 |
Completeness [%] | 97.5 | 95.9 |
Redundancy | 6.6 | |
CC(1/2) | 0.997 | 0.970 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris 6.5, 0.2 M Ammonium Acetate, 28% PEG 3350 |