6BIR
HLA-DRB1 in complex with citrullinated Vimentin peptide
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 | CCD |
| Collection date | 2016-02-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 67.460, 183.010, 77.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.344 - 2.300 |
| R-factor | 0.1881 |
| Rwork | 0.185 |
| R-free | 0.23710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mdi |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.922 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.345 | 39.340 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.176 | 0.057 | 0.826 |
| Rmeas | 0.190 | 0.063 | 0.898 |
| Rpim | 0.072 | 0.025 | 0.345 |
| Total number of observations | 2406 | 12902 | |
| Number of reflections | 21534 | 422 | 2041 |
| <I/σ(I)> | 9.1 | 19.3 | 2.4 |
| Completeness [%] | 99.6 | 98.5 | 98 |
| Redundancy | 6.8 | 5.7 | 6.3 |
| CC(1/2) | 0.993 | 0.998 | 0.792 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | Imidazole/MES pH 6.5, 0.01 M ammonium sulfate, 0.01 M di-sodium hydrogen phosphate, 0.01 M sodium nitrate, 12.5% 2-methyl-2,4-pentanediol (MPD), 14% PEG3350, 12.5% PEG1000 |
