4IAQ

Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with dihydroergotamine (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
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0330
Spacegroup name	C 2 2 2
Unit cell lengths	84.740, 192.579, 74.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.060 - 2.800
R-factor	0.2374
Rwork	0.236
R-free	0.25720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.010
RMSD bond angle	1.090
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]	2.800	2.800
Rmerge	0.140	0.860
Number of reflections	14244
<I/σ(I)>	24.2	1.4
Completeness [%]	92.8	72.9
Redundancy	11.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Lipid Cubic Phase (LCP)	8.7	293	100 mM Tris pH 8.7, 32-36% (v/v) PEG400, 90 mM sodium citrate tribasic dihydrate, 120 mM ammonium sulfate , Lipid Cubic Phase (LCP), temperature 293K
1	Lipid Cubic Phase (LCP)	8.7	293	100 mM Tris pH 8.7, 32-36% (v/v) PEG400, 90 mM sodium citrate tribasic dihydrate, 120 mM ammonium sulfate , Lipid Cubic Phase (LCP), temperature 293K