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 |