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)