3HUJ
Crystal structure of human CD1d-alpha-Galactosylceramide in complex with semi-invariant NKT cell receptor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97940 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 112.112, 82.360, 117.184 |
| Unit cell angles | 90.00, 101.26, 90.00 |
Refinement procedure
| Resolution | 47.280 - 2.500 |
| R-factor | 0.21912 |
| Rwork | 0.216 |
| R-free | 0.27883 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2po6 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.119 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.088 | 0.344 |
| Number of reflections | 66054 | |
| <I/σ(I)> | 1.7 | |
| Completeness [%] | 91.1 | 74.3 |
| Redundancy | 3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 291 | 0.1M Tris-HCl, 0.2M magnesium chloride, 12% PEG 10000, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
