5I7U

Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-04
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	118.553, 126.545, 137.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.220 - 1.950
R-factor	0.156
Rwork	0.154
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pnz
RMSD bond length	0.010
RMSD bond angle	1.010
Data scaling software	SCALA
Refinement software	BUSTER-TNT (2.9.4)

Data quality characteristics

	Inner shell	Outer shell
Low resolution limit [Å]	137.850	2.000
High resolution limit [Å]	8.700	1.950
Rmerge	0.026	0.490
<I/σ(I)>	32.2	3.5
Completeness [%]	99.3	99.9
Redundancy	5.2	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.27-0.30 M sodium acetate 17-18% polyethylene glycol 3350 0.1 M tris hydrochloride pH 8.0