7U1R
SARS-CoV-2 Spike-derived peptide S1185-1193 K1191N mutant (RLNEVANNL) 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) | 0.954 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.590, 78.540, 111.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.270 - 1.800 |
| R-factor | 0.184 |
| Rwork | 0.183 |
| R-free | 0.19600 |
| 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 (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.470 | 47.470 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.093 | 0.041 | 1.183 |
| Rmeas | 0.101 | 0.044 | 1.273 |
| Rpim | 0.037 | 0.017 | 0.467 |
| Total number of observations | 358594 | 2746 | 20946 |
| Number of reflections | 49181 | 465 | 2861 |
| <I/σ(I)> | 11.8 | 31.1 | 1.7 |
| Completeness [%] | 100.0 | 99.1 | 100 |
| Redundancy | 7.3 | 5.9 | 7.3 |
| CC(1/2) | 0.998 | 0.998 | 0.618 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18% P4000, 0.1M HEPES 7.6, 0.1M MgCl2, 1 mM CdCl2 |
