2HXZ
Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-07-25 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 165.928, 165.928, 142.082 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 84.510 - 1.900 |
R-factor | 0.22005 |
Rwork | 0.219 |
R-free | 0.23840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2h7j |
RMSD bond length | 0.014 |
RMSD bond angle | 1.320 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.089 | 0.747 |
Number of reflections | 90365 | |
<I/σ(I)> | 23.67 | 2.12 |
Completeness [%] | 99.7 | 100 |
Redundancy | 5.8 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 1.0M Lithium Chloride, 30% PEG 6000, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |