5NA8

Structure of DPP III from Bacteroides thetaiotaomicron in closed form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97600
Spacegroup name	P 21 21 2
Unit cell lengths	123.632, 176.315, 74.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.488 - 3.290
R-factor	0.2093
Rwork	0.207
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5na6
RMSD bond length	0.002
RMSD bond angle	0.416
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.490	47.490	3.490
High resolution limit [Å]	3.270	9.240	3.270
Rmerge	0.229	0.076	0.592
Rmeas	0.254	0.084	0.669
Rpim	0.109	0.035	0.305
Total number of observations	134890
Number of reflections	25217
<I/σ(I)>	7.8
Completeness [%]	97.5	99.1	87.1
Redundancy	5.3	5.4	4.5
CC(1/2)	0.974	0.995	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M NaCl, 0.1 M sodium cocodylate pH 6.5, 2.0 M NH4SO4