9IZB
Crystal structure of SARS-CoV-2 main protease in complex with TMP1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97852 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.162, 53.710, 44.258 |
| Unit cell angles | 90.00, 101.26, 90.00 |
Refinement procedure
| Resolution | 55.000 - 2.600 |
| R-factor | 0.1972 |
| Rwork | 0.194 |
| R-free | 0.25260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7c7p |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.321 |
| 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] | 55.120 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.610 |
| Rmerge | 0.103 | 0.484 |
| Rmeas | 0.113 | 0.530 |
| Rpim | 0.046 | 0.212 |
| Number of reflections | 8040 | 957 |
| <I/σ(I)> | 9.7 | 2.4 |
| Completeness [%] | 99.7 | 99.3 |
| Redundancy | 5.9 | |
| CC(1/2) | 0.997 | 0.918 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5, 25% w/v PEG3350 |
