5YFD

Crystal structure of a new DPP III family member

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	58.460, 207.140, 58.990
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	58.990 - 1.760
R-factor	0.1819
Rwork	0.180
R-free	0.21710
RMSD bond length	0.019
RMSD bond angle	1.954
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.050	69.050	1.790
High resolution limit [Å]	1.760	9.660	1.760
Rmerge	0.053	0.034	0.097
Rmeas	0.059	0.039	0.108
Rpim	0.025	0.018	0.046
Total number of observations	695574
Number of reflections	126351	763	6310
<I/σ(I)>	23.6
Completeness [%]	92.3	88.3	93.1
Redundancy	5.5	4.8	5.4
CC(1/2)	0.995	0.996	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.1 M Tris-HCl pH 8.5, 2.5 M Ammonium Sulfate