4OBZ
Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-08-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 230.340, 42.454, 73.216 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.260 - 2.900 |
R-factor | 0.1788 |
Rwork | 0.177 |
R-free | 0.23250 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.240 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 115.170 | 3.070 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.113 | 0.478 |
Number of reflections | 16536 | |
<I/σ(I)> | 5.7 | 2.96 |
Completeness [%] | 99.0 | 95.5 |
Redundancy | 5.9 | 5.04 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 298 | 35% PEG2000, 0.1 M KCl, 0.1 M KSCN, pH 5.5, VAPOR DIFFUSION, temperature 298K |