6UCS
Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
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 | 2018-01-30 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.987 |
Spacegroup name | P 1 |
Unit cell lengths | 46.566, 47.099, 68.984 |
Unit cell angles | 89.06, 89.82, 74.18 |
Refinement procedure
Resolution | 28.240 - 1.850 |
R-factor | 0.1678 |
Rwork | 0.167 |
R-free | 0.19420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6dy7 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.001 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.057 | 0.352 |
Rmeas | 0.082 | 0.329 |
Rpim | 0.049 | 0.207 |
Number of reflections | 44095 | 2031 |
<I/σ(I)> | 15.6 | 2.4 |
Completeness [%] | 91.8 | 83 |
Redundancy | 2.3 | 1.9 |
CC(1/2) | 0.999 | 0.753 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Bis-Tris, Ammonium Acetate, PEG 3350 |