9G35
The HIV protease inhibitor lopinavir binding to the active site of Cryphonectria parasitica endothiapepsin
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 1 21 1 |
Unit cell lengths | 45.539, 73.519, 53.410 |
Unit cell angles | 90.00, 110.14, 90.00 |
Refinement procedure
Resolution | 42.750 - 1.500 |
R-factor | 0.1499 |
Rwork | 0.150 |
R-free | 0.15880 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.822 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX (1.18_3861) |
Refinement software | PHENIX (1.18_3861) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.750 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmeas | 0.047 | 0.113 |
Number of reflections | 101583 | 7716 |
<I/σ(I)> | 20.77 | |
Completeness [%] | 97.4 | |
Redundancy | 3.4 | |
CC(1/2) | 0.998 | 0.987 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 24% (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate pH 4.6 were mixed with an equal volume of 6 mg/ml endothiapepsin solution. Microseeding was applied. After 2 days crystals were soaked with the ligand in reservoir solution in the presence of 5% (v/v) DMSO. |