4MS1

Crystal structure of the extracellular domain of human GABA(B) receptor bound to the antagonist CGP46381

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	70.870, 112.870, 73.140
Unit cell angles	90.00, 97.85, 90.00

Refinement procedure

Resolution	32.940 - 2.250
R-factor	0.2032
Rwork	0.202
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mqe
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.969	60.969	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge	0.037	0.024	0.537
Total number of observations		6082	23635
Number of reflections	52020
<I/σ(I)>	17.5	23.8	1.4
Completeness [%]	96.3	95.7	82.2
Redundancy	3.8	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	10% PEG3350, 20% glycerol, 0.12 M sodium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K