8Z2T

Crystal structure of trehalose synthase from Deinococcus radiodurans complexed with validoxylamine A (VAA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-01
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	135.276, 153.247, 154.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.990 - 2.830
R-factor	0.1802
Rwork	0.178
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.930
High resolution limit [Å]	2.830	2.830
Rmerge	0.088	0.178
Number of reflections	76836	76836
<I/σ(I)>	18.5
Completeness [%]	99.6
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Imidazole (pH6.5) and 1.0M Sodium acetate trihydrate