5YP2

Crystal structure of dipeptidyl peptidase IV (DPP IV) with DPP4 inhibitor from Pseudoxanthomonas mexicana WO24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2012-06-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.100
Spacegroup name	P 21 21 21
Unit cell lengths	59.880, 120.220, 231.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.130
R-factor	0.18028
Rwork	0.178
R-free	0.22627
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yp1
RMSD bond length	0.017
RMSD bond angle	1.864
Data reduction software	xia2 (0.5.170)
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.050	2.170
High resolution limit [Å]	2.130	2.130
Rmerge	0.140	0.876
Rmeas	0.154	0.972
Rpim	0.063	0.413
Number of reflections	93976	4211
<I/σ(I)>	9	2
Completeness [%]	99.3	90.8
Redundancy	5.8	5.3
CC(1/2)	0.994	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	12% PEG 20000, 100mM MES pH6.5, 20% Glycerol, 1.5mM inhibitor 1c