6UJL
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 | 2015-03-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 81.190, 86.122, 40.711 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.583 - 1.599 |
R-factor | 0.1658 |
Rwork | 0.165 |
R-free | 0.18280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y7r |
RMSD bond length | 0.004 |
RMSD bond angle | 0.914 |
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 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.069 | 0.768 |
Rmeas | 0.074 | 0.825 |
Rpim | 0.026 | 0.297 |
Number of reflections | 36383 | 1866 |
<I/σ(I)> | 17.42 | 3.58 |
Completeness [%] | 94.5 | |
Redundancy | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Hepes, 0.2 M ammonium acetate, 32% PEG3350 |