5N7B
Understanding the singular conformational landscape of the Tn antigens: Sulfur-for- oxygen substitution in the glycosidic linkage provides new insights into molecular recognition by an antibody
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-27 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 35.403, 68.648, 90.917 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.700 |
| R-factor | 0.17705 |
| Rwork | 0.176 |
| R-free | 0.21062 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a2i |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.540 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP (Molrep) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rpim | 0.035 | 0.317 |
| Number of reflections | 25141 | |
| <I/σ(I)> | 13 | 2.4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.3 | 6.4 |
| CC(1/2) | 0.999 | 0.867 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG 3350, 0.2 M disodium hydrogen phosphate |
