6WL4
preTCRbeta-pMHC complex crystal structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-08-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 110.546, 110.546, 316.917 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.440 - 3.600 |
| R-factor | 0.2284 |
| Rwork | 0.226 |
| R-free | 0.26880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pku 1nfd |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.540 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.710 |
| High resolution limit [Å] | 3.600 | 8.230 | 3.600 |
| Rmerge | 0.280 | 0.074 | 1.416 |
| Rmeas | 0.298 | 0.079 | 1.506 |
| Rpim | 0.099 | 0.027 | 0.508 |
| Total number of observations | 204887 | ||
| Number of reflections | 23600 | 2137 | 1920 |
| <I/σ(I)> | 2.3 | ||
| Completeness [%] | 99.1 | 97 | 99.5 |
| Redundancy | 8.7 | 7.9 | 8.6 |
| CC(1/2) | 0.997 | 0.584 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.100 M Bicine pH 9.5, 15% (w/v)PEG 20000 |
