3OVZ
Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-02-12 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 55.741, 55.741, 128.916 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.160 - 2.020 |
R-factor | 0.247 |
Rwork | 0.244 |
R-free | 0.30800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In-house cathepsin K structure |
RMSD bond length | 0.016 |
RMSD bond angle | 1.785 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.740 | 2.090 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.700 | |
Number of reflections | 14051 | |
<I/σ(I)> | 2 | |
Completeness [%] | 100.0 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 298 | 0 mM NaAcetate pH=4.0, 0.3 M NaCl, 20% PEG4000, 0.2 M (NH4)2SO4, pH=2.9, 4% Methanol, Cryoprotectant composition:20% PEG4000, 0.1M (NH4)2SO4 pH=2.9, 4% Methanol, 20% PEG 400, pH 5, cocrystallization, hanging drop, temperature 398K |