5NA6

Structure of Cys-null Se-Met 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	2014-11-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97180
Spacegroup name	P 31 2 1
Unit cell lengths	103.442, 103.442, 141.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.566 - 1.900
R-factor	0.1744
Rwork	0.173
R-free	0.20010
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.869
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	SHELX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.570	48.570	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.087	0.046	0.724
Rmeas	0.094	0.050	0.784
Rpim	0.035	0.019	0.297
Total number of observations	479085
Number of reflections	69127
<I/σ(I)>	15.7
Completeness [%]	99.7	99.2	96.6
Redundancy	6.9	6.4	6.7
CC(1/2)	0.998	0.999	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M ammonium acetate, 0.1 M MES pH 6.5, 30% glycerol ethoxylate