5JWI

Crystal structure of Porphyromonas endodontalis DPP11 in complex with dipeptide Arg-Glu

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.008
Spacegroup name	P 21 21 21
Unit cell lengths	111.441, 112.534, 148.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.572 - 2.100
R-factor	0.1909
Rwork	0.189
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.637	49.420	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.049	0.696
Rmeas	0.097
Rpim	0.047
Total number of observations	420919
Number of reflections	107900
<I/σ(I)>	8.8	8.7	1.1
Completeness [%]	99.0	97.1	99.8
Redundancy	3.9	3.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12 M Monosacharides, 0.1 M Buffer system 3 pH 8.5, 25% v/v MPD, 25% PEG 1000, 25% w/v PEG 3350