4R0K

Crystal structure of a putative dipeptidyl-peptidase VI (BT_1314) from Bacteroides thetaiotaomicron VPI-5482 at 1.75 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-05
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 1 21 1
Unit cell lengths	65.030, 50.570, 107.870
Unit cell angles	90.00, 93.69, 90.00

Refinement procedure

Resolution	45.767 - 1.750
R-factor	0.1548
Rwork	0.154
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	XSCALE (January 10, 2014 BUILT=20140307)
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.767		1.810
High resolution limit [Å]	1.750	3.760	1.750
Rmerge	0.060	0.032	0.443
Number of reflections	66413	6778	6317
<I/σ(I)>	10.62	27.6	2.1
Completeness [%]	93.6	92	93.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	15.00% Glycerol, 8.500% iso-Propanol, 17.00% PEG-4000, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K