7CNR

Crystal structure of Thermococcus kodakaraensis aconitase X (apo-form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	141.720, 141.720, 278.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.288 - 3.390
R-factor	0.1841
Rwork	0.182
R-free	0.22530
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]	49.312	49.312	3.590
High resolution limit [Å]	3.390	9.980	3.390
Rmerge	0.187	0.027	1.263
Rmeas	0.203	0.030	1.373
Total number of observations	497752
Number of reflections	74870	2913	11874
<I/σ(I)>	9.51	49.61	1.39
Completeness [%]	99.7	99	98.5
Redundancy	6.648	6.07	6.479
CC(1/2)	0.997	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350, ammonium citrate tribasic