4A81
Crystal Structure of Major Birch Pollen Allergen Bet v 1 a in ternary complex with 8-Anilinonaphthalene-1-sulfonate (ANS) and deoxycholic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-01-19 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 32.600, 55.820, 37.850 |
| Unit cell angles | 90.00, 93.04, 90.00 |
Refinement procedure
| Resolution | 37.800 - 2.050 |
| R-factor | 0.16525 |
| Rwork | 0.162 |
| R-free | 0.23011 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4a80 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.851 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.800 | 2.160 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.050 | 0.160 |
| Number of reflections | 7579 | |
| <I/σ(I)> | 13 | 5.9 |
| Completeness [%] | 88.3 | 90.5 |
| Redundancy | 2.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
