9UOR
Crystal structure of IBV 3CL protease (3CLpro) in complex with compound 8
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-11-04 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.297, 94.690, 71.449 |
| Unit cell angles | 90.00, 112.35, 90.00 |
Refinement procedure
| Resolution | 34.330 - 1.600 |
| R-factor | 0.2032 |
| Rwork | 0.202 |
| R-free | 0.22830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.342 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.680 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.081 | 0.974 |
| Rmeas | 0.088 | 1.093 |
| Rpim | 0.034 | 0.486 |
| Total number of observations | 573463 | 33644 |
| Number of reflections | 89675 | 6603 |
| <I/σ(I)> | 11.3 | 1.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.4 | 5.1 |
| CC(1/2) | 0.998 | 0.624 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% (w/v) PEG3350, 100 mM BIS-TRIS propane, pH 7.5, 200 mM potassium thiocyanate |
