6F28

Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2'-Amino-2'-carboxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.4A

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	2013-05-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 2 2 21
Unit cell lengths	131.039, 56.214, 87.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.374 - 2.400
R-factor	0.1967
Rwork	0.195
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mh5
RMSD bond length	0.003
RMSD bond angle	0.567
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.374	28.374	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.030	0.395
Rmeas	0.059	0.035	0.447
Rpim	0.027	0.017	0.209
Number of reflections	25952	908	3749
<I/σ(I)>	15.8	18.3	2
Completeness [%]	99.9	97.7	100
Redundancy	4.4	3.8	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	295	20% PEG3350, 0.1M BisTrisPropane pH 8.4, 0.2M sodium sulfate, 5 mM zinc acetate