6B4S
Crystal Structure of Brazil nut (Bertholletia excelsa) allergen Ber e 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 1996-10-25 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 92.428, 92.428, 213.189 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.214 - 2.035 |
| R-factor | 0.2601 |
| Rwork | 0.250 |
| R-free | 0.26960 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.701 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.030 | 5.510 | 2.030 |
| Rmerge | 0.148 | 0.109 | 0.926 |
| Rmeas | 0.168 | 0.124 | 1.050 |
| Rpim | 0.077 | 0.058 | 0.491 |
| Total number of observations | 204337 | ||
| Number of reflections | 43199 | 1911 | 2231 |
| <I/σ(I)> | 16.6 | ||
| Completeness [%] | 99.2 | 87.6 | 100 |
| Redundancy | 4.7 | 4.4 | 4.6 |
| CC(1/2) | 0.969 | 0.536 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.45 M sodium chloride |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.45 M sodium chloride |
