4B9R
Crystal structure of the Major Birch Pollen Allergen Bet v 1.0101 (isoform a) nitrated in vitro with tetranitromethan.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-10 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 32.410, 55.140, 37.610 |
Unit cell angles | 90.00, 92.77, 90.00 |
Refinement procedure
Resolution | 37.570 - 1.760 |
R-factor | 0.16824 |
Rwork | 0.164 |
R-free | 0.24913 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4a8u |
RMSD bond length | 0.007 |
RMSD bond angle | 1.281 |
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] | 37.570 | 1.860 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.060 | 0.400 |
Number of reflections | 12627 | |
<I/σ(I)> | 12.7 | 3.1 |
Completeness [%] | 95.9 | 92.3 |
Redundancy | 3.5 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 2M AMMONIUM SULFATE 1.5% 2-METHYL-2,4-PENTANDIOL, pH 7 |