6N39

Crystal structure of an dephospho-CoA kinase CoaE from Mycobacterium paratuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-04
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	85.170, 85.170, 198.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.150
R-factor	0.1708
Rwork	0.170
R-free	0.19280
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	39.143	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.063	0.035	0.584
Rmeas	0.067	0.038	0.617
Number of reflections	40765	553	2933
<I/σ(I)>	21.24	41.32	4.01
Completeness [%]	100.0	96.5	100
Redundancy	9.565	7.089	9.852
CC(1/2)	0.999	0.998	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	SaltRX H9 opt (290572d2): 100 mM Bis-Tris Propane HCl pH 6.5, 4 M Ammonium acetate: MypaA.19484.a.B1.PW38003 at 19.5 mg/mL: direct cryo: puck id mae2-10