6W35
A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.99983 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 75.723, 77.377, 94.433 |
Unit cell angles | 90.00, 112.11, 90.00 |
Refinement procedure
Resolution | 87.490 - 1.980 |
R-factor | 0.1801 |
Rwork | 0.179 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mhp |
RMSD bond length | 0.012 |
RMSD bond angle | 1.595 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 87.490 | 2.230 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.055 | 0.451 |
Rmeas | 0.070 | 0.024 |
Total number of observations | 165354 | |
Number of reflections | 67503 | 20400 |
<I/σ(I)> | 12.86 | 2.43 |
Completeness [%] | 95.6 | 97 |
Redundancy | 2.4 | 2.4 |
CC(1/2) | 0.998 | 0.787 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 17.50% (w/v) PEG 3350, 0.50 M NaSCN, 0.15 M NH4I |