9FWL
Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.950, 100.303, 51.378 |
| Unit cell angles | 90.00, 114.64, 90.00 |
Refinement procedure
| Resolution | 23.350 - 2.090 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.22890 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.7) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.152 | 50.152 | 2.126 |
| High resolution limit [Å] | 2.090 | 5.671 | 2.090 |
| Rmerge | 0.121 | 0.061 | 0.915 |
| Rmeas | 0.130 | 0.066 | 0.989 |
| Rpim | 0.049 | 0.025 | 0.371 |
| Total number of observations | 168817 | 8529 | 8238 |
| Number of reflections | 23953 | 1229 | 1163 |
| <I/σ(I)> | 10.95 | 26.75 | 2.23 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 7.05 | 6.94 | 7.08 |
| CC(1/2) | 0.996 | 0.996 | 0.743 |
| Anomalous redundancy | 3.6 | 3.6 | 3.6 |
| CC(ano) | -0.065 | -0.014 | -0.045 |
| |DANO|/σ(DANO) | 0.8 | 0.9 | 0.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 36.50%w/v Morpheus Amino acids: 0.09M |
