6AHL
Crystal Structure of HEWL in complex with Cinnamaldehyde (in the aroma form) after 5 hours under fibrillation conditions
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 | 2018-03-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.953 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.220, 78.220, 36.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.310 - 1.800 |
| R-factor | 0.15733 |
| Rwork | 0.155 |
| R-free | 0.20694 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dpx |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.074 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.310 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.194 | 0.325 |
| Number of reflections | 11116 | 5699 |
| <I/σ(I)> | 7.2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 292 | 0.1 M sodium acetate pH 4.6, 1.2 M NaCl |
