6YWZ
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 I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.566, 65.973, 86.904 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.450 - 2.120 |
R-factor | 0.216 |
Rwork | 0.214 |
R-free | 0.24620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q3o |
RMSD bond length | 0.008 |
RMSD bond angle | 0.895 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0026) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.970 | 2.160 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmerge | 0.102 | 1.234 |
Rmeas | 0.116 | |
Rpim | 0.044 | 0.584 |
Number of reflections | 15149 | 4553 |
<I/σ(I)> | 7.4 | |
Completeness [%] | 100.0 | |
Redundancy | 6.8 | |
CC(1/2) | 0.996 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1 M HEPES pH 7 PEG 400 35% |