8Q14
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171)
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 | 2022-12-14 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.688813 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.078, 72.663, 52.646 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 39.410 - 1.130 |
R-factor | 0.16 |
Rwork | 0.159 |
R-free | 0.17760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.814 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.190 |
High resolution limit [Å] | 1.130 | 1.130 |
Number of reflections | 118845 | 19201 |
<I/σ(I)> | 11.84 | 1.3 |
Completeness [%] | 98.5 | 98.8 |
Redundancy | 3.5 | 3.57 |
CC(1/2) | 0.999 | 0.608 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 292 | Protein at 5 mg/mL in 100 mM ammoniumacetate pH 4.6, reservoir: 100 mM ammoniumacetate, 100 mM sodium acetate pH 4.6, 24 % PEG4000, 292 K, 2+2 yL drops over 1 mL reservoir, streak seeding |