1NPZ
Crystal structures of Cathepsin S inhibitor complexes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 2001-07-07 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | H 3 |
Unit cell lengths | 108.083, 108.083, 105.305 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.000 |
Rwork | 0.192 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Search model consists of a polyalanine homology 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 | 1.500 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.091 * | |
Total number of observations | 83669 * | |
Number of reflections | 30379 * | |
<I/σ(I)> | 7.5 | |
Completeness [%] | 98.5 | 96.1 |
Redundancy | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 * | 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 | 10.2 (mg/ml) | |
2 | 1 | drop | sodium cacodylate | 0.1 (M) | pH6.5 |
3 | 1 | drop | ammonium sulfate | 0.2 (M) | |
4 | 1 | drop | PEG4000 | 20 (%) | |
5 | 1 | reservoir | sodium acetate | 0.1 (M) | pH4.6 |
6 | 1 | reservoir | ammonium sulfate | 0.2 (M) | |
7 | 1 | reservoir | PEG4000 | 10 (%) |