6AHH
Crystal Structure of HEWL in complex with Phenylethyl alcohol (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 | 2018-04-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.667, 78.667, 37.382 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.000 - 2.100 |
| R-factor | 0.18124 |
| Rwork | 0.178 |
| R-free | 0.24628 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dpx |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.805 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.000 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.160 | 0.370 |
| Number of reflections | 7282 | 1037 |
| <I/σ(I)> | 16.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 10 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 2 M NaCl, 10% PEG 6000 |
