3KWZ
Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Detector technology | CCD |
Collection date | 2005-12-12 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 55.814, 55.814, 129.115 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.220 - 1.490 |
R-factor | 0.23863 |
Rwork | 0.236 |
R-free | 0.29878 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In-house cathepsin K structure |
RMSD bond length | 0.021 |
RMSD bond angle | 1.852 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.230 | 1.540 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.132 | 0.132 |
Number of reflections | 28061 | |
<I/σ(I)> | 8 | 0.7 |
Completeness [%] | 81.8 | 19.7 |
Redundancy | 10.26 | 1.78 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 26% PEG 4000, 0.1M Tris, 0.2M LiSO4, 15% PEG 400, pH 8.4, VAPOR DIFFUSION, HANGING DROP |