4JH0

Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide

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
Collection date	2008-08-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	65.311, 67.105, 423.771
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.950 - 2.350
R-factor	0.244
Rwork	0.243
R-free	0.27200
Structure solution method	Direct Substitution
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.137	0.295
Number of reflections	72919
Completeness [%]	91.4	56.1
Redundancy	6.9	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	100 mM Bis-Tris-Propane, pH 7.8, 200 mM MGCL2, 15.9%(W/V) PEG 3350, 15%(V/V) Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K