8BR7
Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 87.258, 117.970, 139.861 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.768 - 2.119 |
Rwork | 0.239 |
R-free | 0.28790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house model |
RMSD bond length | 0.004 |
RMSD bond angle | 1.239 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.770 | 2.250 |
High resolution limit [Å] | 2.119 | 2.120 |
Rmeas | 0.115 | |
Number of reflections | 35635 | 5751 |
<I/σ(I)> | 16.69 | 1.66 |
Completeness [%] | 86.2 | |
Redundancy | 6.49 | |
CC(1/2) | 0.999 | 0.701 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M sodium acetate buffer at pH 4.9, 1.5-1.7M ammonium citrate and 0.02M hexaaminecobalt(III)chloride |