8GJC
X-ray crystallographic structure of a beta-hairpin peptide derived from Abeta 17-35. (ORN)LVFFAED(ORN)GAI(N-Me-Ile)GLM
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 103.15 |
Detector technology | PIXEL |
Collection date | 2022-04-21 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.99999 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 38.164, 38.164, 32.054 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 23.010 - 1.431 |
R-factor | 0.1597 |
Rwork | 0.155 |
R-free | 0.18070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5w4h |
RMSD bond length | 0.006 |
RMSD bond angle | 1.146 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.010 | 1.482 |
High resolution limit [Å] | 1.431 | 1.431 |
Rmerge | 0.090 | 1.775 |
Number of reflections | 9354 | 384 |
<I/σ(I)> | 24.44 | |
Completeness [%] | 97.0 | |
Redundancy | 16 | |
CC(1/2) | 0.999 | 0.250 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298.15 | Molecular Dynamics Morpheus solution containing 0.12M ethylene glycols mix, 0.1M Buffer System 3 pH 8.5, and 37.5% v/v precipitant mix 4. Molecular Dynamics ethylene glycols mix consists of 0.3 M diethylene glycol, 0.3 M triethylene glycol, 0.3 M tetraethylene glycol, 0.3 M penta(ethylene glycol). Molecular Dynamics Buffer System 3 consists of 1 M BICINE and 1 M Trisma Base. Molecular Dynamics precipitant mix 4 consists of 25 % w/v hexylene glycol, 25 % w/v poly(ethylene glycol) 1000, and 25 % w/v poly(ethylene glycol) 3350. |