5HI4
Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.240, 68.190, 100.120 |
| Unit cell angles | 90.00, 91.33, 90.00 |
Refinement procedure
| Resolution | 50.050 - 1.800 |
| R-factor | 0.2008 |
| Rwork | 0.200 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vxs |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.500 | 1.970 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.056 | 0.750 |
| Number of reflections | 97577 | |
| <I/σ(I)> | 169.6 | |
| Completeness [%] | 99.1 | 99.6 |
| Redundancy | 2.8 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 10% 2-propanol, 20-24% PEG 6K, 0.1 M sodium acetate pH=4.0-5.0 |
