5HI3
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 | 2015-09-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.110, 68.320, 100.450 |
| Unit cell angles | 90.00, 90.82, 90.00 |
Refinement procedure
| Resolution | 47.800 - 2.150 |
| R-factor | 0.1985 |
| Rwork | 0.197 |
| R-free | 0.23110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vxs |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.800 | 2.280 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.053 | 0.344 |
| Number of reflections | 63945 | |
| <I/σ(I)> | 16.7 | |
| Completeness [%] | 94.6 | 74 |
| Redundancy | 3 | 2.1 |
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 |
