8G3C
Crystal structure of human WDR5 in complex with N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide (compound 1, WDR5-MYC PPI 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 | CCD |
| Collection date | 2018-03-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97919 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.815, 56.203, 118.429 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.760 - 1.800 |
| R-factor | 0.20511 |
| Rwork | 0.204 |
| R-free | 0.22407 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8f1g |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.199 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (v5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.157 | 1.003 |
| Number of reflections | 30595 | 2152 |
| <I/σ(I)> | 11.9 | |
| Completeness [%] | 98.8 | |
| Redundancy | 12.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20% PEG3350, 0.2 M potassium acetate |
