9FHQ
Crystal structure of SARS-CoV-2 Mpro in complex with RHTCR04
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-21 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0032 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.860, 64.080, 98.480 |
| Unit cell angles | 90.00, 93.74, 90.00 |
Refinement procedure
| Resolution | 42.561 - 1.696 |
| Rwork | 0.167 |
| R-free | 0.20110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.650 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.561 | 1.761 |
| High resolution limit [Å] | 1.690 | 1.700 |
| Number of reflections | 426239 | 42264 |
| <I/σ(I)> | 13.8 | |
| Completeness [%] | 99.1 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.998 | 0.817 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M HEPES pH7, 0.1M Calcium chloride dihydrate, 20% w/vPEG 6000, 10% v/vEthylene glycol |
