7UM2
SARS-CoV-2 Spike-derived peptide S417-425 K417T mutant (TIADYNYKL) presented by HLA-A*02:01
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.953659 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.171, 79.105, 110.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.810 - 1.630 |
| R-factor | 0.18 |
| Rwork | 0.179 |
| R-free | 0.19500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oga |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER (2.8.3) |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.890 | 47.890 | 1.660 |
| High resolution limit [Å] | 1.630 | 8.780 | 1.630 |
| Rmerge | 0.067 | 0.029 | 1.220 |
| Rmeas | 0.072 | 0.031 | 1.313 |
| Rpim | 0.026 | 0.012 | 0.479 |
| Total number of observations | 498337 | 3004 | 24562 |
| Number of reflections | 66786 | 498 | 3375 |
| <I/σ(I)> | 15.7 | 49.3 | 1.5 |
| Completeness [%] | 100.0 | 98 | 100 |
| Redundancy | 7.5 | 6 | 7.3 |
| CC(1/2) | 0.999 | 0.999 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 14% P3350; 0.1M NaFlu; 2% EG; 1 mM CdCl2 |
