8G3E
Crystal structure of human WDR5 in complex with (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide (compound 2, WDR5-MYC inhibitor)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.662, 62.276, 64.381 |
| Unit cell angles | 114.09, 91.08, 110.17 |
Refinement procedure
| Resolution | 32.350 - 1.330 |
| R-factor | 0.14066 |
| Rwork | 0.139 |
| R-free | 0.17047 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8f1g |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.323 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (v5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.350 | 1.363 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Rmerge | 0.063 | 1.000 |
| Number of reflections | 133465 | 8976 |
| <I/σ(I)> | 7.15 | |
| Completeness [%] | 88.9 | |
| Redundancy | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 23.5% PEG3350, 0.21 M ammonium sulfate, 0.1 M HEPES, pH 7.5 |
