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 |