5HI5
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 | 2015-09-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 91.320, 68.680, 100.530 |
Unit cell angles | 90.00, 90.65, 90.00 |
Refinement procedure
Resolution | 91.310 - 1.800 |
R-factor | 0.2016 |
Rwork | 0.201 |
R-free | 0.21910 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.310 | 2.080 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.037 | 0.408 |
Number of reflections | 113034 | |
<I/σ(I)> | 19.9 | 4.6 |
Completeness [%] | 97.9 | 97.5 |
Redundancy | 3.4 | 3.4 |
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 |