8DPY
Synthetic Beta Sheet Macrocycle Stabilized by Hydrogen Bond Surrogates
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X17B1 |
Synchrotron site | NSLS |
Beamline | X17B1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-25 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.92010 |
Spacegroup name | P 62 |
Unit cell lengths | 43.176, 43.176, 22.223 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 21.590 - 1.000 |
R-factor | 0.1805 |
Rwork | 0.179 |
R-free | 0.20630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NMR Solution Structure |
RMSD bond length | 0.018 |
RMSD bond angle | 2.675 |
Data reduction software | autoPROC |
Data scaling software | STARANISO |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.392 | 1.056 |
High resolution limit [Å] | 0.997 | 0.997 |
Number of reflections | 11294 | 565 |
<I/σ(I)> | 16.2 | |
Completeness [%] | 91.5 | |
Redundancy | 9.7 | |
CC(1/2) | 1.000 | 0.432 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.25 | 298 | 4 mM peptide, 1.4 M sodium phosphate |