7JKV
Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL24XU |
| Synchrotron site | SPring-8 |
| Beamline | BL24XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.245, 99.143, 58.903 |
| Unit cell angles | 90.00, 107.86, 90.00 |
Refinement procedure
| Resolution | 56.060 - 1.250 |
| R-factor | 0.1452 |
| Rwork | 0.145 |
| R-free | 0.17690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.955 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.140 | 1.290 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.059 | 1.050 |
| Rmeas | 0.064 | |
| Number of reflections | 158113 | 10823 |
| <I/σ(I)> | 10.52 | |
| Completeness [%] | 95.1 | |
| Redundancy | 2.68 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M MES pH 5.8, 15% polyethylene glycol (PEG) 6000, 3% DMSO |
