5W4H
X-ray crystallographic structure of a beta-hairpin peptide mimic derived from Abeta 16-36. Synchrotron data set. (ORN)KLV(MEA)FAE(ORN)AIIGLMV.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-05-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.998 |
| Spacegroup name | P 4 3 2 |
| Unit cell lengths | 67.540, 67.540, 67.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 67.540 - 1.718 |
| R-factor | 0.2058 |
| Rwork | 0.202 |
| R-free | 0.23710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5w4i |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.826 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.540 | 1.780 |
| High resolution limit [Å] | 1.718 | 1.718 |
| Rmerge | 0.009 | 0.227 |
| Number of reflections | 6026 | 580 |
| <I/σ(I)> | 19.79 | |
| Completeness [%] | 99.3 | 97.97 |
| Redundancy | 9.5 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296.15 | 0.1 M HEPES buffer (pH 7.0), 0.25 M magnesium chloride, 34% isopropanol |
