5NA7

Structure of DPP III from Bacteroides thetaiotaomicron

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 31 2 1
Unit cell lengths	103.509, 103.509, 141.049
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.587 - 2.401
R-factor	0.204
Rwork	0.202
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5na6
RMSD bond length	0.005
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.590	48.590	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.161	0.056	0.594
Rmeas	0.178	0.063	0.656
Rpim	0.077	0.027	0.277
Total number of observations	183327
Number of reflections	34694
<I/σ(I)>	8.4
Completeness [%]	99.9	99.3	99.5
Redundancy	5.3	5.1	5.5
CC(1/2)	0.990	0.997	0.822

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