4N8E

DPP4 complexed with compound 12a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-03-11
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	97.090, 122.048, 191.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 2.300
R-factor	0.1739
Rwork	0.172
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.320
High resolution limit [Å]	2.230	2.230
Rmerge	0.171	0.467
Number of reflections	108620
<I/σ(I)>	8.98	3.42
Completeness [%]	97.6	91.4
Redundancy	5.1	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	2 UL PROTEIN + 0.4 UL RESERVOIR + 0.25 UL WATER. PROTEIN SOLUTION: 5.2 MG/ML DPP-IV, 25 MM TRIS PH 8.0, 25 MM NACL, 0.9 MM COMPOUND12A, 9% DMSO. RESERVOIR SOLUTION: 30% PEG 1000, 200 MM TRIS PH 8.0, 200 MM AMMONIUMSULFATE, 5% GLYCEROL. CRYO: DROP + 2.5 UL RESERVOIR PLUS 0.5 UL 1,6-HEXANDIOL, VAPOR DIFFUSION, HANGING DROP, temperature 293K