6U07
Computational Stabilization of T Cell Receptor Constant Domains
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97931 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 96.854, 59.852, 61.352 |
| Unit cell angles | 90.00, 110.24, 90.00 |
Refinement procedure
| Resolution | 29.330 - 1.760 |
| R-factor | 0.2027 |
| Rwork | 0.202 |
| R-free | 0.22610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2f53 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.240 |
| Data reduction software | XDS (January 26, 2018) |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.5.5) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.330 | 29.330 | 1.860 |
| High resolution limit [Å] | 1.760 | 5.570 | 1.760 |
| Rmerge | 0.067 | 0.020 | 1.114 |
| Rmeas | 0.078 | 0.024 | 1.296 |
| Rpim | 0.040 | 0.013 | 0.658 |
| Total number of observations | 122769 | 3670 | 17916 |
| Number of reflections | 32373 | 1021 | 4700 |
| <I/σ(I)> | 5.6 | 13.7 | 0.8 |
| Completeness [%] | 99.2 | 94.5 | 99.1 |
| Redundancy | 3.8 | 3.6 | 3.8 |
| CC(1/2) | 0.999 | 0.999 | 0.588 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 23% PEG 4K, 300 mM magnesium sulfate, 10% glycerol |
