8PWK
human HINT1 in complex with compound AT8003
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-04-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97856 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 77.961, 46.450, 63.771 |
Unit cell angles | 90.00, 94.98, 90.00 |
Refinement procedure
Resolution | 39.860 - 2.095 |
R-factor | 0.1926 |
Rwork | 0.190 |
R-free | 0.23860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.950 |
Data reduction software | autoPROC (1.0.5 (20230222)) |
Data scaling software | autoPROC |
Phasing software | MOLREP (11.9.02; 28.02.2022) |
Refinement software | BUSTER (2.10.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.864 | 2.132 |
High resolution limit [Å] | 2.095 | 2.095 |
Rmerge | 0.116 | 0.545 |
Rmeas | 0.125 | 0.592 |
Rpim | 0.047 | 0.227 |
Number of reflections | 12964 | 657 |
<I/σ(I)> | 10.6 | 3.3 |
Completeness [%] | 95.8 | 96.8 |
Redundancy | 6.9 | 6.4 |
CC(1/2) | 0.995 | 0.904 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 30-50% PEG 2K MME 0,1M Sodium cacodylate |