6U3I
Design of organo-peptides as bipartite PCSK9 antagonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2018-07-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 111.570, 143.030, 241.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.200 - 2.900 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vlp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| Data reduction software | DIALS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.740 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.162 | |
| Number of reflections | 43160 | 4478 |
| <I/σ(I)> | 8.6 | 1.8 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.8 | |
| CC(1/2) | 0.991 | 0.652 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 291 | 4 M ammonium acetate, 0.1 M Tris, pH 8.5, 3% v/v 1,8 diaminooctane |
