4DLD

Crystal structure of the GluK1 ligand-binding domain (S1S2) in complex with the antagonist (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid at 2.0 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-19
Detector	MAR CCD 165 mm
Wavelength(s)	1.0380
Spacegroup name	P 41 21 2
Unit cell lengths	69.320, 69.320, 234.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.877 - 2.000
R-factor	0.1894
Rwork	0.186
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2PBW chain A
RMSD bond length	0.007
RMSD bond angle	1.035
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.877	25.877	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.040	0.318
Rmeas		0.043	0.340
Rpim		0.016	0.119
Total number of observations		9868	45372
Number of reflections	39813
<I/σ(I)>	6	43.1	6.3
Completeness [%]	99.9	97	100
Redundancy	7.9	7.1	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	279	17 % PEG4000, 0.1M cacodylic acid, 0.3M lithium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K