4QF9

Structure of GluK1 ligand-binding domain (S1S2) in complex with (S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid at 2.28 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	2013-04-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	117.265, 86.802, 78.282
Unit cell angles	90.00, 111.62, 90.00

Refinement procedure

Resolution	29.389 - 2.280
R-factor	0.2
Rwork	0.198
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1VSO MOL A
RMSD bond length	0.002
RMSD bond angle	0.637
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
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]	29.390	29.389	2.400
High resolution limit [Å]	2.280	7.210	2.280
Rmerge		0.036	0.377
Total number of observations		4107	19055
Number of reflections	33230
<I/σ(I)>	8.7	8.2	1.9
Completeness [%]	99.7	98.7	99.3
Redundancy	4	3.8	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	279	24.4% PEG4000, 0.3M ammonium sulfate, 0.1M phosphate citrate buffer pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K