5TDI
Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.249, 54.620, 80.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.162 - 1.400 |
R-factor | 0.144 |
Rwork | 0.143 |
R-free | 0.17050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x6h |
RMSD bond length | 0.007 |
RMSD bond angle | 1.018 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHENIX (1.8.1_1168) |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.162 | 1.480 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.132 | 0.370 |
Number of reflections | 39625 | |
<I/σ(I)> | 8.1 | 3.7 |
Completeness [%] | 99.3 | 99.4 |
Redundancy | 5.4 | 5.6 |
CC(1/2) | 0.986 | 0.897 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.05 M cadmium sulfate hydrate, 0.1 M HEPES pH 7.5, 1.0 M sodium acetate trihydrate |