9FWK
Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00123
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 | 2022-06-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.059, 99.711, 51.182 |
| Unit cell angles | 90.00, 114.73, 90.00 |
Refinement procedure
| Resolution | 46.488 - 1.509 |
| R-factor | 0.1837 |
| Rwork | 0.183 |
| R-free | 0.19910 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | DIMPLE |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.490 | 46.488 | 1.535 |
| High resolution limit [Å] | 1.509 | 4.096 | 1.509 |
| Rmerge | 0.051 | 0.040 | 0.738 |
| Rmeas | 0.055 | 0.043 | 0.798 |
| Rpim | 0.021 | 0.017 | 0.300 |
| Total number of observations | 21490 | 21911 | |
| Number of reflections | 62865 | 3208 | 3144 |
| <I/σ(I)> | 17.2 | 44.16 | 2.27 |
| Completeness [%] | 99.9 | 99.7 | 100 |
| Redundancy | 6.93 | 6.7 | 6.97 |
| CC(1/2) | 0.998 | 0.997 | 0.807 |
| Anomalous redundancy | 3.5 | 3.5 | |
| CC(ano) | -0.008 | -0.017 | |
| |DANO|/σ(DANO) | 1.0 | 0.6 |
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: 0.11M |
