3O5N
Tetrahydroquinoline carboxylates are potent inhibitors of the Shank PDZ domain, a putative target in autism disorders
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-25 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.072 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.954, 64.063, 101.924 |
| Unit cell angles | 90.00, 90.09, 90.00 |
Refinement procedure
| Resolution | 33.970 - 1.830 |
| R-factor | 0.23562 |
| Rwork | 0.233 |
| R-free | 0.28300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.692 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.970 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.026 | 0.311 |
| Number of reflections | 119285 | |
| <I/σ(I)> | 2.36 | |
| Completeness [%] | 89.0 | 72.3 |
| Redundancy | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | PEG4000, 2-Propanol, Sodium acetate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
