5DZU
Structure of potato cathepsin D inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-17 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.917 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 75.458, 124.769, 37.876 |
Unit cell angles | 90.00, 95.14, 90.00 |
Refinement procedure
Resolution | 64.380 - 2.120 |
R-factor | 0.19544 |
Rwork | 0.191 |
R-free | 0.26979 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tc2 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.629 |
Data reduction software | XDS (31.10.2011) |
Data scaling software | Aimless (0.5.7) |
Phasing software | MOLREP (11.3.02) |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.900 | 2.170 |
High resolution limit [Å] | 2.110 | 2.110 |
Rmerge | 0.073 | 0.969 |
Number of reflections | 19145 | |
<I/σ(I)> | 8.3 | 0.8 |
Completeness [%] | 96.0 | 70.8 |
Redundancy | 3.3 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 294 | 2.0 M NaCl, 10% PEG 6000 |