8ZAI
Crystal structure of SADS-CoV main protease in complex with N5084
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.600, 72.250, 177.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.440 - 3.500 |
| R-factor | 0.217 |
| Rwork | 0.215 |
| R-free | 0.25910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | SwissModel |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.727 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.310 | 3.830 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Rmerge | 0.187 | 1.027 |
| Rmeas | 0.196 | 1.078 |
| Rpim | 0.058 | 0.321 |
| Number of reflections | 9008 | 2082 |
| <I/σ(I)> | 11.9 | 3.5 |
| Completeness [%] | 99.1 | 98.8 |
| Redundancy | 11.9 | 11.9 |
| CC(1/2) | 0.995 | 0.904 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.8 | 291 | 0.1 M Na HEPES pH8.8, 0.4 M KH2PO4, 0.4 M NaH2PO4 |
