9NMD
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 | 2023-11-16 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.976 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.709, 53.556, 44.541 |
| Unit cell angles | 90.00, 100.76, 90.00 |
Refinement procedure
| Resolution | 43.760 - 2.400 |
| R-factor | 0.2088 |
| Rwork | 0.202 |
| R-free | 0.26800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.922 |
| Data reduction software | xia2.multiplex |
| Data scaling software | xia2.multiplex |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.760 | 2.486 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 75844 | 7715 |
| <I/σ(I)> | 7.96 | 7.4 |
| Completeness [%] | 99.8 | 99.62 |
| Redundancy | 7.2 | |
| CC(1/2) | 0.996 | 0.747 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 0.2 M sodium chloride, 0.1 M Bis-TRIS pH 5.5-7.5, 25 % PEG 33500 |
