2I78

Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	200
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	119.933, 126.419, 127.531
Unit cell angles	90.00, 100.26, 90.00

Refinement procedure

Resolution	129.100 - 2.500
Rwork	0.216
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.341
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.078	0.038	0.389
Number of reflections	126817
<I/σ(I)>	9.5
Completeness [%]	98.3	99.8	85.7
Redundancy	3.6	3.8	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION			VAPOR DIFFUSION