8U96

Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (ATP bound)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-15
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	32.635, 49.131, 63.683
Unit cell angles	90.00, 96.70, 90.00

Refinement procedure

Resolution	24.080 - 1.500
R-factor	0.1762
Rwork	0.175
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.795
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.250	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.055	0.810
Rmeas	0.059	0.878
Rpim	0.022	0.334
Total number of observations	218725	15931
Number of reflections	32173	2350
<I/σ(I)>	15.1	1.8
Completeness [%]	99.9
Redundancy	6.8	6.8
CC(1/2)	0.999	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus E4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, pH 6.5, 30 mM Diethylene glycol, 30 mM Triethyleneglycol, 30 mM Tetraethylene glycol and 30 mM Pentaethylene glycol. KlaeA.00139.a.B1.PW39166 at 24.8 mg/mL. 10 mM soak in ATP overnight. Plate: SS-Clover-3/17/23 wells H7, Puck: PSL-0114, Cryo: Direct