4FFW

Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with Fab + sitagliptin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	97.770, 200.860, 97.930
Unit cell angles	90.00, 93.64, 90.00

Refinement procedure

Resolution	29.990 - 2.900
R-factor	0.28777
Rwork	0.287
R-free	0.31094
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.797
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.430	71.353	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.050	0.422
Number of reflections	82634
<I/σ(I)>	10.8	11.4	1.7
Completeness [%]	99.2	99.5	99.2
Redundancy	3.7	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.9	289	2.2-2.7 M ammonium sulfate, 0.1 M Tris 7.5-7.9, vapor diffusion, temperature 289K