6U8L
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-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-08-21 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.987 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 134.650, 47.082, 113.052 |
Unit cell angles | 90.00, 117.91, 90.00 |
Refinement procedure
Resolution | 26.506 - 1.570 |
R-factor | 0.1526 |
Rwork | 0.151 |
R-free | 0.17560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6dy7 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.835 |
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 | 1.600 |
High resolution limit [Å] | 1.570 | 1.570 |
Rmerge | 0.073 | 0.431 |
Rmeas | 0.105 | 0.616 |
Rpim | 0.052 | 0.301 |
Number of reflections | 87085 | 4335 |
<I/σ(I)> | 24.8 | 2.4 |
Completeness [%] | 98.8 | |
Redundancy | 4 | |
CC(1/2) | 0.920 | 0.865 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, Ammonium acetate, PEG 3350 |