9X7I
Crystal of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 3
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 | 2023-04-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 159.119, 125.566, 158.604 |
| Unit cell angles | 90.00, 90.76, 90.00 |
Refinement procedure
| Resolution | 31.720 - 2.230 |
| R-factor | 0.2389 |
| Rwork | 0.237 |
| R-free | 0.28040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.530 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.300 | 2.350 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.098 | 0.870 |
| Rmeas | 0.107 | 0.943 |
| Rpim | 0.043 | 0.361 |
| Total number of observations | 958050 | 146534 |
| Number of reflections | 150809 | 21947 |
| <I/σ(I)> | 10.7 | 2.4 |
| Completeness [%] | 99.4 | |
| Redundancy | 6.4 | 6.7 |
| CC(1/2) | 0.998 | 0.885 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 12% PEG3350, 100 mM sodium malonate, pH 5.0 |
