6YX1
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-01-21 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.668, 65.912, 85.637 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.230 - 1.800 |
| R-factor | 0.225 |
| Rwork | 0.222 |
| R-free | 0.25510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1q3o |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.883 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0026) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.232 | 1.808 |
| High resolution limit [Å] | 1.708 | 1.708 |
| Rmerge | 0.050 | 1.838 |
| Rpim | 0.015 | 0.612 |
| Number of reflections | 23326 | 11510 |
| <I/σ(I)> | 19.1 | 1.2 |
| Completeness [%] | 81.9 | |
| Redundancy | 12.3 | |
| CC(1/2) | 1.000 | 0.706 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M HEPES 7.75 PEG 400 40% 30% w/v Trimethylamine N-oxide dihydrate |
