5W5J
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 | 2012-08-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9765 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.213, 92.264, 126.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.000 - 2.850 |
| R-factor | 0.2196 |
| Rwork | 0.217 |
| R-free | 0.26810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unpublished in-house structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.000 | 2.950 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.100 | 0.650 |
| Number of reflections | 16533 | 1628 |
| <I/σ(I)> | 5.3 | |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 1.6M ammonium sulfate, 0.1M citric acid pH 5.0 |
