9GJ2
Crystal structure of human cathepsin S produced in insect cells in complex with ketoamide 13b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2024-05-03 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.033190 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 86.102, 86.102, 152.045 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.520 - 1.150 |
R-factor | 0.1514 |
Rwork | 0.151 |
R-free | 0.16180 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.745 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.21.1-5286_9999) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.520 | 1.160 |
High resolution limit [Å] | 1.150 | 1.150 |
Rmeas | 0.083 | |
Number of reflections | 353434 | 4119 |
<I/σ(I)> | 15.22 | |
Completeness [%] | 91.1 | |
Redundancy | 11.7 | |
CC(1/2) | 0.999 | 0.215 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Cathepsin S (7 mg/ml) was mixed with an equal volume of reservoir and equilibrated against 20% (w/v) PEG4000, 0.2 M ammonium sulfate, 0.1 M sodium citrate pH 4.6. Crystals were soaked with ketoamide 13b in the presence of 5% (v/v) DMSO. |