9NMC
SARS-CoV-2 3CLPro in complex with 3-(6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl)propanenitrile
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-06 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.976 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.912, 53.391, 44.475 |
| Unit cell angles | 90.00, 101.38, 90.00 |
Refinement procedure
| Resolution | 55.840 - 2.200 |
| R-factor | 0.2023 |
| Rwork | 0.198 |
| R-free | 0.28550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.912 |
| 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] | 55.840 | 2.279 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 13442 | 1319 |
| <I/σ(I)> | 8.91 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.962 | 0.235 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M NaCl, 0.1 M HEPES pH 7.5, 25% PEG 3350 |
