6UJ4
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 | 2018-07-19 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.978 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.674, 96.527, 64.944 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.809 - 1.530 |
R-factor | 0.1549 |
Rwork | 0.154 |
R-free | 0.17750 |
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 (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.560 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.090 | 0.286 |
Rmeas | 0.107 | 0.313 |
Rpim | 0.052 | 0.169 |
Number of reflections | 84598 | 4025 |
<I/σ(I)> | 14.1 | |
Completeness [%] | 97.6 | 92.4 |
Redundancy | 3.9 | 2.8 |
CC(1/2) | 0.986 | 0.835 |
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 |