8S1R
Crystal structure of SHANK1 PDZ in complex with a SLiM internal ligand
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-12 |
| Detector | DECTRIS EIGER2 X CdTe 9M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 149.101, 149.101, 64.066 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 129.125 - 1.979 |
| Rwork | 0.216 |
| R-free | 0.23580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.399 |
| Data reduction software | DIALS (3.11) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 129.125 | 2.010 |
| High resolution limit [Å] | 1.979 | 1.979 |
| Rmerge | 0.123 | 1.661 |
| Rpim | 0.039 | 0.560 |
| Number of reflections | 57199 | 2827 |
| <I/σ(I)> | 14.7 | 1.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 20.7 | |
| CC(1/2) | 0.999 | 0.837 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 20 % v/v ethylene glycol, 10 % w/v PEG 8000, 0.018 M magnesium chloride, 0.018 M calcium chloride, 0.1 M tris pH 7.5, 0.1 M bicine pH 7.5 |
