6UJH
Discovery of fragment-inspired heterocyclic benzenesulfonamides 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 | 2014-11-25 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 47.135, 47.274, 68.542 |
Unit cell angles | 89.98, 90.50, 104.35 |
Refinement procedure
Resolution | 27.462 - 1.493 |
R-factor | 0.1483 |
Rwork | 0.146 |
R-free | 0.16850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y7r |
RMSD bond length | 0.006 |
RMSD bond angle | 1.222 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1839) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.530 |
High resolution limit [Å] | 1.493 | 1.500 |
Rmerge | 0.059 | 0.270 |
Rmeas | 0.077 | 0.350 |
Rpim | 0.048 | 0.220 |
Number of reflections | 87702 | 4131 |
<I/σ(I)> | 12.46 | 3.15 |
Completeness [%] | 94.7 | |
Redundancy | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M Hepes, 0.2 M ammonium acetate, 32% PEG3350 |