8PI3
Cathepsin S Y132D mutant in complex with NNPI-C10 inhibitor
This is a non-PDB format compatible entry.
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 | 2021-01-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.999859 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 87.706, 87.706, 69.436 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.850 - 1.730 |
| R-factor | 0.1776 |
| Rwork | 0.176 |
| R-free | 0.20590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.175 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_5246) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.850 | 1.820 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmeas | 0.120 | 2.710 |
| Number of reflections | 54165 | 8701 |
| <I/σ(I)> | 13.1 | 0.74 |
| Completeness [%] | 99.9 | 99.3 |
| Redundancy | 8.49 | 8.1 |
| CC(1/2) | 0.990 | 0.324 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2M ammonium sulfate, 0.01M Cadmium chloride hemi(pentahydrate), 0.1M Pipes pH 7, 15% PEG Smear Broad, 10% Ethylene glycol |
