3Q0T

Crystal structure of human dpp-iv in complex withsa-(+)- methyl2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl- 7-oxo-5h-pyrrolo[3,4-b]pyridin-6(7h)-yl)acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Spacegroup name	P 21 21 21
Unit cell lengths	65.686, 67.569, 420.978
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.952 - 2.401
R-factor	0.2046
Rwork	0.202
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nox
RMSD bond length	0.008
RMSD bond angle	1.114
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (dev_606)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.068	0.029	0.441
Number of reflections	71882
<I/σ(I)>	10.6
Completeness [%]	96.1	99.4	75.9
Redundancy	7.3	7.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	CRYSTALS GROWN IN 2 UL EQUIVOLUME MIXTURE OF PROTEIN SOLUTION (0.1 M NACL, 20 MM TRIS-HCL BUFFER PH 7.8, 9.8 MG/ML PROTEIN) AND CRYSTALLIZATION SOLUTION (17% W/V PEG 3350, 15% W/V GLYCEROL, 200 MM MGCL2, 100 MM TRIS-HCL BUFFER PH 8.5). SUFFICIENT. 100 MM LIGAND STOCK SOLUTION (NEAT DMSO) ADDED TO ACHIEVE 1 MM LIGAND CONCENTRATION. SOAKED OVERNIGHT. HARVESTED DIRECTLY AND CRYO-STORED IN LN2. 2. temperature 298K, VAPOR DIFFUSION, HANGING DROP