8Z2U

Crystal structure of trehalose synthase mutamt E324D 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	134.731, 152.031, 153.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.140 - 2.900
R-factor	0.1836
Rwork	0.180
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.037
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.980
High resolution limit [Å]	2.900	2.900
Rmerge	0.217	0.197
Number of reflections	63091	59975
<I/σ(I)>	8.6
Completeness [%]	90.7
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Potassium sodium tartrate tetrahydrate and 20 % w/v Polyethylene glycol 3,350 (pH7.4)