8Q0X
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-07 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.99187 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.923, 72.561, 52.503 |
Unit cell angles | 90.00, 109.19, 90.00 |
Refinement procedure
Resolution | 34.510 - 1.270 |
R-factor | 0.144 |
Rwork | 0.143 |
R-free | 0.16560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.193 |
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 | 1.350 |
High resolution limit [Å] | 1.270 | 1.275 |
Number of reflections | 82604 | 12980 |
<I/σ(I)> | 8.97 | 2 |
Completeness [%] | 99.1 | 96.8 |
Redundancy | 3.74 | 3.69 |
CC(1/2) | 0.994 | 0.807 |
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 |