3KW9
X-ray structure of Cathepsin K covalently bound to a triazine ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-06-01 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.931 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 55.391, 55.391, 128.719 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.800 |
R-factor | 0.233 |
Rwork | 0.230 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.237 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.083 | 0.983 |
Number of reflections | 35772 | |
<I/σ(I)> | 7.4 | 2.6 |
Completeness [%] | 99.9 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 2.9 | 298 | 30% PEG4000, 0.2M Ammoniumsulphate pH2.9 cryoprotectant: crystallisation solution + 10% PEG4000 , VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |