4PHU

Crystal structure of Human GPR40 bound to allosteric agonist TAK-875

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	101.000, 61.740, 105.700
Unit cell angles	90.00, 108.90, 90.00

Refinement procedure

Resolution	30.000 - 2.332
R-factor	0.1999
Rwork	0.198
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ej4
RMSD bond length	0.007
RMSD bond angle	1.118
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	30.025	2.460
High resolution limit [Å]	2.330	7.370	2.330
Rmerge		0.054	0.623
Rmeas	0.133
Rpim	0.056	0.025	0.349
Total number of observations	129016	4795	11926
Number of reflections	26022
<I/σ(I)>	8.3	19	2
Completeness [%]	98.2	98.3	90
Redundancy	5	5.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	8	294	29-31% Peg 400,100 mM Tris pH 8.0. 0.2 M Na Malonate,200 uM TAK-875
1	LIPIDIC CUBIC PHASE	8	294	29-31% Peg 400,100 mM Tris pH 8.0. 0.2 M Na Malonate,200 uM TAK-875