2OP3
The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-08-23 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 85.384, 85.384, 151.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.400 - 1.600 |
| R-factor | 0.15929 |
| Rwork | 0.158 |
| R-free | 0.18063 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2f1g |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.367 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | FFT |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.400 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.082 | 0.725 |
| Number of reflections | 74679 | |
| <I/σ(I)> | 45.6 | 5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.3 | 13.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M NaAcetate, 20% Peg-8000 and 2.0M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
