8SBN

Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (P21 Form 1)

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	2022-02-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	30.905, 48.733, 65.730
Unit cell angles	90.00, 95.42, 90.00

Refinement procedure

Resolution	30.770 - 1.150
R-factor	0.1414
Rwork	0.140
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4918: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.730	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.043	0.637
Rmeas	0.046	0.738
Rpim	0.018	0.362
Total number of observations	421459	10653
Number of reflections	68101	2750
<I/σ(I)>	15.9	1.8
Completeness [%]	98.6
Redundancy	6.2	3.9
CC(1/2)	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Berkeley H6: 20% (w/v) PEG 1500, 12% (w/v) 1,6-hexanediol, 100 mM MES pH5.5, 100 mM CaCl2. 2mM CoA added prior to crystallization but not observed in the electron density. KlaeA.00139.a.B1.PW39166 at 24.8 mg/mL. Plate: 13151, well H6 drop 3, Puck: PSL-1415, Cryo: 80% Berkeley H6 + 20% PEG 200