7D2R

Crystal structure of Agrobacterium tumefaciens aconitase X mutant - S449C/C510V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	54.760, 72.678, 58.986
Unit cell angles	90.00, 99.68, 90.00

Refinement procedure

Resolution	45.404 - 2.005
R-factor	0.1895
Rwork	0.188
R-free	0.23250
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]	45.404	45.404	2.130
High resolution limit [Å]	2.000	5.970	2.000
Rmerge	0.080	0.030	0.707
Rmeas	0.095	0.036	0.843
Total number of observations	208868
Number of reflections	59959	2277	9671
<I/σ(I)>	9.67	34.22	1.47
Completeness [%]	99.6	99.5	98.7
Redundancy	3.484	3.544	3.36
CC(1/2)	0.998	0.999	0.930

Crystallization Conditions

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