4TVU

Crystal structure of trehalose synthase from Deinococcus radiodurans reveals a closed conformation for catalysis of the intramolecular isomerization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	110
Detector technology	CCD
Collection date	2013-03-24
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	95.609, 195.896, 130.986
Unit cell angles	90.00, 92.89, 90.00

Refinement procedure

Resolution	30.000 - 2.700
R-factor	0.19586
Rwork	0.194
R-free	0.23626
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zoa
RMSD bond length	0.010
RMSD bond angle	1.416
Data reduction software	SCALEPACK
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.700	5.800	2.700
Rmerge	0.096	0.033	0.408
Total number of observations	462831
Number of reflections	128557
<I/σ(I)>	9.2
Completeness [%]	97.7	99.5	89.4
Redundancy	3.6	3.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	15 % PEG 4000, 0.2 M sodium acetate trihydrate, 0.1 M Tris-HCl (pH 8.5)