6SBT

Structure of GluK1 ligand-binding domain (S1S2) in complex with N-(7-(1H-imidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl benzamide at 2.3 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.07227
Spacegroup name	H 3 2
Unit cell lengths	89.275, 89.275, 156.321
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.638 - 2.300
R-factor	0.2073
Rwork	0.205
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qf9
RMSD bond length	0.002
RMSD bond angle	0.574
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]	44.638	44.638	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.042	0.496
Rmeas	0.116	0.044	0.516
Rpim	0.031	0.012	0.143
Number of reflections	10935	387	1575
<I/σ(I)>	17.8	12.8	1.5
Completeness [%]	100.0	99.6	100
Redundancy	13.3	11.9	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	279	20% PEG4000, 0.3M lithiumsulfate, 0.1M phoshat-citate