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 |