6U6W
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-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 |
Unit cell lengths | 47.247, 46.604, 68.822 |
Unit cell angles | 89.92, 91.69, 104.88 |
Refinement procedure
Resolution | 25.500 - 1.200 |
R-factor | 0.161 |
Rwork | 0.160 |
R-free | 0.17900 |
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 | 1.220 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.076 | 0.351 |
Rmeas | 0.097 | 0.361 |
Rpim | 0.065 | 0.243 |
Number of reflections | 159898 | 7832 |
<I/σ(I)> | 15.1 | |
Completeness [%] | 90.0 | 87.4 |
Redundancy | 2.1 | 1.7 |
CC(1/2) | 0.920 | 0.795 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris pH 6.5, 0.2M ammonium acetate, PEG3350 |