4YMB

Structure of the ligand-binding domain of GluK1 in complex with the antagonist CNG10111

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	2013-12-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	71.813, 71.813, 230.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.900 - 1.930
R-factor	0.1811
Rwork	0.179
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dld
RMSD bond length	0.009
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.553	46.457	2.030
High resolution limit [Å]	1.930	6.100	1.930
Rmerge		0.037	0.338
Rmeas	0.076
Rpim	0.028	0.017	0.141
Total number of observations	347630	11339	45023
Number of reflections	46519
<I/σ(I)>	18.1	33.4	5.6
Completeness [%]	100.0	99.8	99.9
Redundancy	7.5	6.7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	280	PEG8000, lithium sulfate, TRIS