7LKR
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a
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 | 2020-10-17 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.472, 98.623, 58.939 |
| Unit cell angles | 90.00, 108.21, 90.00 |
Refinement procedure
| Resolution | 37.010 - 1.650 |
| R-factor | 0.182 |
| Rwork | 0.180 |
| R-free | 0.21920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.690 | 48.690 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.093 | 0.135 | 0.460 |
| Total number of observations | 248528 | 1638 | 9515 |
| Number of reflections | 72217 | 464 | 3510 |
| <I/σ(I)> | 8.6 | 14.8 | 2.4 |
| Completeness [%] | 99.9 | 99.1 | 98.4 |
| Redundancy | 3.4 | 3.5 | 2.7 |
| CC(1/2) | 0.989 | 0.963 | 0.819 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% w/v PEG3350, 100 mM Bis-Tris, 100 mM ammonium phosphate dibasic, 5% v/v 2-propanol |
