1NQC
Crystal structures of Cathepsin S inhibitor complexes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-07-07 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.900, 76.500, 101.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.800 |
| Rwork | 0.199 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Search model consists of a polyalanine homolgy model of cathepsin S constructed from cathepsin K (PDB code 1atk) and Cathepsin L from the procathepsin L (PDB code 1cj1) |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.400 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.148 * | |
| Total number of observations | 207486 * | |
| Number of reflections | 25170 * | |
| <I/σ(I)> | 6.4 | |
| Completeness [%] | 91.4 | 50.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 22 * | Sodium Acetate, Ammonium Sulphate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10.8 (mg/ml) | |
| 2 | 1 | drop | sodium acetate | 0.125 (M) | pH5.5 |
| 3 | 1 | drop | ammonium sulfate | 1.5 (M) | |
| 4 | 1 | drop | methyl pentanediol | 10 (%) | |
| 5 | 1 | drop | MPD | 1 (%) | |
| 6 | 1 | reservoir | sodium acetate | 0.1 (M) | pH5.5 |
| 7 | 1 | reservoir | ammonium sulfate | 1.2 (M) |
