6ZJZ
Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-04-05 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.99977 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 146.362, 98.245, 141.095 |
Unit cell angles | 90.00, 105.64, 90.00 |
Refinement procedure
Resolution | 135.870 - 2.489 |
R-factor | 0.2057 |
Rwork | 0.204 |
R-free | 0.24350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wn4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7 (19-MAR-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 135.870 | 2.681 |
High resolution limit [Å] | 2.489 | 2.489 |
Rmeas | 0.043 | |
Rpim | 0.022 | 0.553 |
Number of reflections | 53528 | 2677 |
<I/σ(I)> | 18.1 | |
Completeness [%] | 93.0 | |
Redundancy | 3.4 | |
CC(1/2) | 1.000 | 0.556 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 294 | 12.5% PEG 3350, 0.2 M K formate, 0.1 M Na citrate, pH 5.0 |