3ARB
Ternary crystal structure of the NKT TCR-CD1d-alpha-galactosylceramide analogue-OCH
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 | 2010-02-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95453 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.037, 87.309, 235.654 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.840 - 2.700 |
| R-factor | 0.21617 |
| Rwork | 0.214 |
| R-free | 0.25673 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3he6 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.943 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.850 |
| High resolution limit [Å] | 2.700 | 8.540 | 2.700 |
| Rmerge | 0.091 | 0.044 | 0.580 |
| Number of reflections | 32741 | ||
| <I/σ(I)> | 9.3 | 22.2 | 2.1 |
| Completeness [%] | 95.9 | 91.1 | 97.4 |
| Redundancy | 3.6 | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 295 | 22% PEG 400, 0.1M Ammonium acetate, 0.1M Bis Tris, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
