4MR9

Crystal structure of the extracellular domain of human GABA(B) receptor bound to the antagonist SCH50911

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	69.500, 113.070, 73.220
Unit cell angles	90.00, 96.96, 90.00

Refinement procedure

Resolution	72.680 - 2.350
R-factor	0.208
Rwork	0.207
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mqe
RMSD bond length	0.010
RMSD bond angle	1.150
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]	113.070	113.070	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge	0.041	0.018	0.678
Total number of observations		5098	25787
Number of reflections	46629
<I/σ(I)>	18.2	33.9	1.1
Completeness [%]	99.6	96.1	99.9
Redundancy	3.8	3.5	3.8

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