5WE8
Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-11-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 83.102, 105.235, 70.105 |
Unit cell angles | 90.00, 117.28, 90.00 |
Refinement procedure
Resolution | 41.084 - 2.006 |
R-factor | 0.2047 |
Rwork | 0.203 |
R-free | 0.24660 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.713 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 4.310 | 2.070 |
High resolution limit [Å] | 2.000 | 3.420 | 2.000 |
Rmerge | 0.053 | 0.039 | 0.278 |
Total number of observations | 129974 | ||
Number of reflections | 34796 | ||
<I/σ(I)> | 13.2 | ||
Completeness [%] | 97.3 | 99.1 | 87.5 |
Redundancy | 3.7 | 3.9 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | co-crystallization of 10 mg/mL protein, 0.5 mM AMP-PNP, 1.5 mM manganese(II) chloride, 1 mM compound in crystallization reservoir solution (100 mM HEPES, pH 7.5, 15-17% PEG3350, 100-300 mM calcium acetate) |