7LMG
SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-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 | 108.406, 81.915, 53.308 |
Unit cell angles | 90.00, 104.98, 90.00 |
Refinement procedure
Resolution | 32.281 - 1.600 |
Rwork | 0.184 |
R-free | 0.20780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vb3 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.812 |
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] | 32.281 | 1.606 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.085 | |
Number of reflections | 64988 | 6356 |
<I/σ(I)> | 7.38 | |
Completeness [%] | 97.0 | |
Redundancy | 6.9 | |
CC(1/2) | 0.990 | 0.990 |
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 |