7PBE
Emergence of immune escape at dominant SARS-CoV-2 killer T-cell epitope
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 | 2021-06-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91808 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 229.240, 46.450, 184.720 |
Unit cell angles | 90.00, 96.75, 90.00 |
Refinement procedure
Resolution | 113.830 - 3.000 |
R-factor | 0.2314 |
Rwork | 0.228 |
R-free | 0.29570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7p3d |
RMSD bond length | 0.006 |
RMSD bond angle | 1.097 |
Data reduction software | XDS |
Data scaling software | DIALS |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 113.830 | 113.830 | 2.750 |
High resolution limit [Å] | 2.680 | 11.990 | 2.680 |
Rmerge | 0.133 | 0.025 | 3.489 |
Rmeas | 0.155 | 0.029 | 4.031 |
Rpim | 0.078 | 0.016 | 1.997 |
Total number of observations | 212580 | 2414 | 16291 |
Number of reflections | 55107 | 692 | 4049 |
<I/σ(I)> | 6.3 | 29.9 | 0.3 |
Completeness [%] | 99.5 | 97.7 | 99.8 |
Redundancy | 3.9 | 3.5 | 4 |
CC(1/2) | 0.998 | 0.999 | 0.441 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 0.2 M ammonium sulphate, 0.1 M Tris, pH 8.5, and 25 % w/v PEG 4000 |