3SDC
Crystal structure of autoreactive-Valpha14-Vbeta6 NKT TCR in complex with CD1d-globotrihexosylceramide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 213 |
Detector technology | CCD |
Collection date | 2011-03-10 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 94.350, 94.350, 287.860 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.720 - 3.100 |
R-factor | 0.2429 |
Rwork | 0.240 |
R-free | 0.29210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.209 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 89.657 | 66.716 | 3.270 |
High resolution limit [Å] | 3.100 | 9.800 | 3.100 |
Rmerge | 0.010 | 0.010 | |
Rmeas | 0.084 | 1.124 | |
Rpim | 0.034 | 0.447 | |
Total number of observations | 5071 | 20743 | |
Number of reflections | 23961 | ||
<I/σ(I)> | 6.9 | 19.9 | 1.7 |
Completeness [%] | 98.4 | 96.1 | 99.1 |
Redundancy | 5.6 | 5.9 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 13.5% PEG 6000, 0.1M Sodium citrate, pH 6.1, vapor diffusion, hanging drop, temperature 293K |