5TVG

Crystal structure of an alpha,alpha-trehalose-phosphate synthase (UDP-forming) from Burkholderia vietnamiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	96.170, 103.020, 218.470
Unit cell angles	90.00, 96.42, 90.00

Refinement procedure

Resolution	46.536 - 2.300
R-factor	0.1789
Rwork	0.178
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wtx
RMSD bond length	0.008
RMSD bond angle	0.865
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.063	0.024	0.455
Number of reflections	186193
<I/σ(I)>	11.76	29.02	2.62
Completeness [%]	98.9	91.3	99.7
Redundancy	3.2		3.2
CC(1/2)	0.998	0.999	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	BuviA.00046.b.B1.PS02329 at 24.6 mg/mL with 2.5% glycerol, 3 mM UDP and 3 mM MgCl2 against JCSG+ screen condition D7 0.2 M Li2SO4, 0.1 M Tris pH 8.5, 40% MPD, crystal tracking ID 261935d7