4IAR

Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0330
Spacegroup name	C 1 2 1
Unit cell lengths	195.290, 45.500, 74.280
Unit cell angles	90.00, 95.45, 90.00

Refinement procedure

Resolution	25.620 - 2.700
R-factor	0.2249
Rwork	0.223
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.700	2.700
Rmerge	0.160	0.620
Number of reflections	16979
<I/σ(I)>	18.4	1.7
Completeness [%]	92.0	64.6
Redundancy	9.6	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Lipid Cubic Phase (LCP)	7.5	293	100 mM Tris pH 7.5, 30% (v/v) PEG400, 400 mM lithium chloride , Lipid Cubic Phase (LCP), temperature 293K
1	Lipid Cubic Phase (LCP)	7.5	293	100 mM Tris pH 7.5, 30% (v/v) PEG400, 400 mM lithium chloride , Lipid Cubic Phase (LCP), temperature 293K