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 |