7N5C
6218 TCR in complex with H2Db PA with an engineered TCR-pMHC disulfide bond
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 | 2020-07-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.086, 74.113, 114.295 |
| Unit cell angles | 90.00, 99.34, 90.00 |
Refinement procedure
| Resolution | 27.140 - 1.870 |
| R-factor | 0.206 |
| Rwork | 0.204 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pqy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.410 | 47.410 | 1.910 |
| High resolution limit [Å] | 1.870 | 9.350 | 1.870 |
| Rmerge | 0.072 | 0.053 | 1.182 |
| Rmeas | 0.078 | 0.058 | 1.277 |
| Rpim | 0.029 | 0.023 | 0.480 |
| Total number of observations | 546387 | 4432 | 32501 |
| Number of reflections | 77867 | 660 | 4626 |
| <I/σ(I)> | 12.9 | 33.5 | 1.9 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 7 | 6.7 | 7 |
| CC(1/2) | 0.998 | 0.990 | 0.724 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 20% PEG3350, 0.2M NaF, 0.05M NaForm, 1% 1,5-Diaminopentane dihydrochloride |
