7ILS
Group deposition for crystallographic fragment screening of SARS-CoV-2 nucleocapsid protein (CTD) -- Crystal Structure of SARS-CoV-2 nucleocapsid protein (CTD) in complex with Z2443429438 (Nprot-x0180)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-07 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.91259 |
| Spacegroup name | I 41 |
| Unit cell lengths | 88.388, 88.388, 40.732 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.500 - 1.670 |
| R-factor | 0.2007 |
| Rwork | 0.197 |
| R-free | 0.26719 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yun |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.445 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.194 | 1.801 |
| High resolution limit [Å] | 1.666 | 1.666 |
| Rmerge | 0.068 | 0.809 |
| Rmeas | 0.074 | 0.910 |
| Rpim | 0.029 | 0.411 |
| Total number of observations | 61345 | 2210 |
| Number of reflections | 9465 | 466 |
| <I/σ(I)> | 12.7 | 1.6 |
| Completeness [%] | 51.0 | |
| Redundancy | 6.5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 0.1 M HEPES, pH 7.8, 10 % isopropanol, 23 % PEG4000 |
