7LMH
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide
This is a non-PDB format compatible entry.
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 | 2020-11-22 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.978 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.685, 82.471, 53.297 |
| Unit cell angles | 90.00, 105.23, 90.00 |
Refinement procedure
| Resolution | 32.319 - 1.850 |
| Rwork | 0.179 |
| R-free | 0.21520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vb3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.851 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.916 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.019 | |
| Number of reflections | 38249 | 3632 |
| <I/σ(I)> | 5.77 | |
| Completeness [%] | 99.4 | 94.9 |
| Redundancy | 7.4 | |
| CC(1/2) | 0.985 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 295 | 10% PEG 6000, 0.1M MES, 1mM DTT, 1mM EDTA, 3% DMSO, 10% Glycerol, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
