2QIQ
Structure-based Design and Synthesis and Biological Evaluation of Peptidomimetic SARS-3CLpro Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.325, 82.225, 53.684 |
| Unit cell angles | 90.00, 104.67, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.235 |
| Rwork | 0.233 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2alv |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.502 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.310 | |
| Number of reflections | 32745 | |
| Completeness [%] | 91.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | PEG 20000, Na Cacodylate, NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
