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 |