9G34
The HIV protease inhibitor darunavir 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 | 45.654, 72.336, 101.942 |
Unit cell angles | 90.00, 95.87, 90.00 |
Refinement procedure
Resolution | 45.410 - 1.300 |
R-factor | 0.1581 |
Rwork | 0.158 |
R-free | 0.17150 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.775 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX (1.20.1-4487) |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.410 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmeas | 0.032 | |
Number of reflections | 159326 | 6492 |
<I/σ(I)> | 30.03 | |
Completeness [%] | 98.5 | |
Redundancy | 6.7 | |
CC(1/2) | 1.000 | 0.982 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 291 | 30 mg/ml endothiapepsin in 0.1 M sodium acetate at pH 4.6 was mixed with an equal volume of crystallisation solution, i.e. 0.1 M Tris-HCl pH 7.0, 0.15 M MgCl2, 30% PEG 6000. Microseeding was applied. Crystals were soaked with the ligand in the presence of 5% (v/v) DMSO. |