3IEJ
Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-02-08 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.264, 37.192, 105.863 |
Unit cell angles | 90.00, 108.59, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.180 |
R-factor | 0.19129 |
Rwork | 0.187 |
R-free | 0.26307 |
Structure solution method | OTHER |
RMSD bond length | 0.014 |
RMSD bond angle | 1.421 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 100.500 |
High resolution limit [Å] | 2.150 |
Rmerge | 0.170 |
Number of reflections | 20453 |
<I/σ(I)> | 5.6 |
Completeness [%] | 92.4 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.56 | pH 4.56 |