4NWD

Crystal structure of the kainate receptor GluK3 ligand-binding domain in complex with the agonist (2S,4R)-4-(3-Methylamino-3-oxopropyl)glutamic acid at 2.6 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	2011-10-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9974
Spacegroup name	P 41 2 2
Unit cell lengths	68.650, 68.650, 126.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.546 - 2.600
R-factor	0.2082
Rwork	0.205
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s9e
RMSD bond length	0.011
RMSD bond angle	1.494
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.546	38.546	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.033	0.382
Total number of observations		2128	10050
Number of reflections	9923
<I/σ(I)>	6.8	18.1	1.8
Completeness [%]	100.0	99	100
Redundancy	6.9	5.6	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	293	1.8 M NaH2PO4/K2HPO4, co-crystallized with (S)-glutamate, soaked with (2S,4R)-4-(3-Methylamino-3-oxopropyl)glutamic acid, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K