2HXZ
Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup)
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 | 2005-07-25 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 165.928, 165.928, 142.082 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 84.510 - 1.900 |
| R-factor | 0.22005 |
| Rwork | 0.219 |
| R-free | 0.23840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h7j |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.320 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.089 | 0.747 |
| Number of reflections | 90365 | |
| <I/σ(I)> | 23.67 | 2.12 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 5.8 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 1.0M Lithium Chloride, 30% PEG 6000, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
