4NWC

Crystal structure of the GluK3 ligand-binding domain (S1S2) in complex with the agonist (2S,4R)-4-(3-Methoxy-3-oxopropyl)glutamic acid at 2.01 A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 41 2 2
Unit cell lengths	67.810, 67.810, 126.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.931 - 2.012
R-factor	0.1688
Rwork	0.166
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s9e
RMSD bond length	0.013
RMSD bond angle	1.058
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.240	38.240	2.120
High resolution limit [Å]	2.012	6.360	2.010
Rmerge		0.052	0.284
Number of reflections	20406
<I/σ(I)>	5.9	10.8	2.5
Completeness [%]	100.0	99.2	100
Redundancy	6.7	5.7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	298	1.8M sodium/potassium phosphate, co-crystallized with (S)-glutamate, soaked with 10mM (2S,4R)-4-(3-Methoxy-3-oxopropyl)glutamic acid, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K