2IPK
Crystal Structure of the MHC Class II Molecule HLA-DR1 in Complex with the Fluorogenic Peptide, AcPKXVKQNTLKLAT (X=3-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]-L-alanine) and the Superantigen, SEC3 Variant 3B2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2006-03-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.1 |
| Spacegroup name | H 3 |
| Unit cell lengths | 171.980, 171.980, 121.129 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.500 - 2.300 |
| R-factor | 0.225 |
| Rwork | 0.203 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1PYW. Model of HLA-DR1 with SEC3-3b2 omitting the peptide (chain C). |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.370 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.091 | 0.368 |
| Number of reflections | 67968 | |
| <I/σ(I)> | 14 | 2 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 4.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 277 | PEG 4000, Ethylene Glycol, Sodium Acetate, pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
