7CNS

Crystal structure of Thermococcus kodakaraensis 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	2019-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	102.444, 102.444, 115.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.847 - 1.902
R-factor	0.1706
Rwork	0.169
R-free	0.20140
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]	46.847	46.847	2.020
High resolution limit [Å]	1.900	5.670	1.900
Rmerge	0.058	0.022	0.801
Rmeas	0.068	0.026	0.952
Total number of observations	318531
Number of reflections	91030	3467	14281
<I/σ(I)>	11.54	41.5	1.27
Completeness [%]	98.4	98.7	95.5
Redundancy	3.499	3.498	3.334
CC(1/2)	0.999	0.999	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Pentaerythritol ethoxylate (15/4 EO/OH), ammonium sulfate, Bis-Tris