9NMG
SARS-CoV-2 3CLPro in complex with 8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(4-isoquinolyl)-6-(trifluoromethyl)-1H-quinolin-4-one
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | .9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.779, 99.540, 103.176 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.640 - 2.000 |
| R-factor | 0.2036 |
| Rwork | 0.202 |
| R-free | 0.24460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.929 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.640 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 66684 | 6372 |
| <I/σ(I)> | 5.35 | |
| Completeness [%] | 99.9 | |
| Redundancy | 13.6 | |
| CC(1/2) | 0.994 | 0.322 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.2 M lithium sulfate, 0.1 M BIS-TRIS pH 6.5-7.5, 25 % PEG 3350 |
