7CNQ

Crystal structure of Agrobacterium tumefaciens aconitase X (holo-form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	73.250, 73.446, 175.184
Unit cell angles	90.00, 94.13, 90.00

Refinement procedure

Resolution	48.984 - 2.000
R-factor	0.211
Rwork	0.209
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.984	48.984	2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.136	0.040	0.899
Rmeas	0.160	0.046	1.054
Number of reflections	242653	9300	38641
<I/σ(I)>	5.51	15.11	1.26
Completeness [%]	98.1	99.2	96.6
Redundancy	3.546	3.758	3.661
CC(1/2)	0.997	0.999	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350, Bis-Tris