5W5O
Identification of potent and selective RIPK2 inhibitors for the treatment of inflammatory diseases.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9765 |
| Spacegroup name | P 1 |
| Unit cell lengths | 80.308, 107.475, 210.193 |
| Unit cell angles | 90.15, 89.77, 89.96 |
Refinement procedure
| Resolution | 47.900 - 2.890 |
| R-factor | 0.2191 |
| Rwork | 0.217 |
| R-free | 0.25220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unpublished structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 3.000 |
| High resolution limit [Å] | 2.890 | 2.890 |
| Rmerge | 0.110 | |
| Number of reflections | 138963 | 10631 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 89.0 | 76 |
| Redundancy | 2.1 | 1.9 |
| CC(1/2) | 0.238 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 1.0M lithium chloride, 10.0% polyethylene glycol 6000, 0.1M TRIS pH 8.0 |
