4WF7

Crystal structures of trehalose synthase from Deinococcus radiodurans reveal that a closed conformation is involved in the intramolecular isomerization catalysis

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	2014-06-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	96.250, 133.705, 196.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.210
R-factor	0.1621
Rwork	0.160
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tvu
RMSD bond length	0.010
RMSD bond angle	1.414
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]	20.000	20.000	2.290
High resolution limit [Å]	2.210	4.740	2.210
Rmerge	0.151	0.048	0.787
Rmeas	0.165	0.053	0.862
Rpim	0.066	0.021	0.345
Total number of observations	759037
Number of reflections	129348
<I/σ(I)>	5.3
Completeness [%]	99.9	100	99.7
Redundancy	5.9	5.8	5.6
CC(1/2)		0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	288	11% PEG 4000, 0.2M sodium acetate trihydrate, 0.3M Tris-HCl (pH 8.5), 5% glycerol