6OL2
Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2018-03-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97905 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.925, 60.204, 65.502 |
| Unit cell angles | 90.00, 93.05, 90.00 |
Refinement procedure
| Resolution | 34.250 - 2.100 |
| R-factor | 0.20528 |
| Rwork | 0.202 |
| R-free | 0.26754 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5drb |
| RMSD bond length | 0.023 |
| RMSD bond angle | 0.581 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 18499 | 600 |
| <I/σ(I)> | 24.1 | |
| Completeness [%] | 94.6 | 94 |
| Redundancy | 3.4 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 20% PEG3350, 0.2 M sodium formate |
