2GBF

rat dpp-IV with alkynyl cyanopyrrolidine #1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 3
Unit cell lengths	208.171, 208.171, 208.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.100
Rwork	0.250
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.530
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.240
High resolution limit [Å]	3.100	6.200	3.100
Rmerge	0.125	0.061	0.531
Number of reflections	54268	7011	6686
<I/σ(I)>	8.3
Completeness [%]	99.8
Redundancy	5.7	6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	290	2.8 M ammonium sulfate and 100mM sodium acetate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 290K