4A5S

CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	97.183, 121.424, 190.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.060 - 1.620
R-factor	0.1641
Rwork	0.164
R-free	0.17890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.000	1.660
High resolution limit [Å]	1.620	1.620
Rmerge	0.070	0.400
Number of reflections	284276
<I/σ(I)>	17.22	4.2
Completeness [%]	99.7	99.8
Redundancy	7.89	5.09

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				2 UL PROTEIN, 0.4 UL RESERVOIR, 0.25 UL WATER; PROTEIN SOLUTION: 5.2 MG/ML DPP4, 25 MM TRIS PH 8, 25 MM NACL, 2 MM NVP-BIV988-AA-1, 2% DMSO; RESERVOIR SOLUTION: 40% PEG 1000, 200 MM TRIS PH 9.0, 200 MM AMMONIUM SULFATE, 5% GLYCEROL