7TEL
SARS-CoV-2 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-N-(3-chloro-5-fluorobenzyl)-2-(isoquinolin-4-yl)acetamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2021-10-17 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.978 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.289, 53.897, 44.514 |
| Unit cell angles | 90.00, 100.76, 90.00 |
Refinement procedure
| Resolution | 43.730 - 2.400 |
| R-factor | 0.2022 |
| Rwork | 0.199 |
| R-free | 0.25990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14-3260-000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.730 | 2.500 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 10470 | 924 |
| <I/σ(I)> | 15.85 | |
| Completeness [%] | 98.5 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.970 | 0.780 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 0.2 M Lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3350 |
