5VTA

Co-Crystal Structure of DPPIV with a Chemibody Inhibitor

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	2014-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	120.325, 123.229, 129.018
Unit cell angles	62.34, 77.21, 75.91

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.2522
Rwork	0.250
R-free	0.29980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.573
Data reduction software	MOSFLM
Data scaling software	SCALA (0.5.27)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.960	29.960	2.850
High resolution limit [Å]	2.800	15.340	2.800
Rmerge	0.133	0.086	0.794
Rmeas	0.164	0.105	1.003
Rpim	0.094	0.058	0.603
Total number of observations	371086	2587	12038
Number of reflections	138383
<I/σ(I)>	5.4	12.3	1
Completeness [%]	89.0	85.1	72.7
Redundancy	2.7	3.2	2.2
CC(1/2)	0.977	0.983	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	22% PEG 1000, sodium citrate tribasic dihydrate pH 5.5