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 |