7K0E
1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.122, 98.831, 58.946 |
| Unit cell angles | 90.00, 107.78, 90.00 |
Refinement procedure
| Resolution | 37.090 - 1.900 |
| R-factor | 0.1834 |
| Rwork | 0.181 |
| R-free | 0.23020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (dev_3951) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.420 | 49.420 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.074 | 0.046 | 0.565 |
| Total number of observations | 163367 | 1580 | 10648 |
| Number of reflections | 46687 | 450 | 2976 |
| <I/σ(I)> | 8.8 | 22.3 | 2 |
| Completeness [%] | 98.6 | 98.9 | 100 |
| Redundancy | 3.5 | 3.5 | 3.6 |
| CC(1/2) | 0.996 | 0.995 | 0.845 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 25% (w/v) PEG 3350, 0.1 M Hepes, 0.2 M ammonium acetate |
