4DSZ

Crystal Structure of DPP-IV with Compound C2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-22
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 32
Unit cell lengths	79.546, 79.546, 290.414
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.220 - 3.200
R-factor	0.1938
Rwork	0.190
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hac
RMSD bond length	0.010
RMSD bond angle	1.347
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.310
High resolution limit [Å]	3.200	6.870	3.200
Rmerge	0.090	0.042	0.624
Number of reflections	33754
<I/σ(I)>	9.1
Completeness [%]	99.5	97.6	100
Redundancy	4.4	4.3	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.1M MES, 30%(w/v) PEG 1500, 0.01M Betaine hydrochloride, pH 5.5, vapor diffusion, hanging drop, temperature 291K