3BJM

Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	65.278, 67.954, 423.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 2.350
R-factor	0.214
Rwork	0.213
R-free	0.25300
Structure solution method	MR
RMSD bond length	0.006
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.350
Number of reflections	78823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1