9DUG

Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (Sulfate 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	2024-08-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	42.801, 49.228, 94.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 1.500
R-factor	0.1572
Rwork	0.155
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5462: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.920	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.071	1.208
Rmeas	0.076	1.284
Rpim	0.026	0.431
Total number of observations	271397	20852
Number of reflections	32947	2422
<I/σ(I)>	15.8	1.8
Completeness [%]	100.0
Redundancy	8.2	8.6
CC(1/2)	0.999	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Crystal Screen D3: 2.0 M ammonium sulfate, 0.1 M HEPES pH 7.5, 2% (v/v) PEG 400. KlaeA.00139.a.B1.PW39166 at 24.8 mg/mL. plate 13976 well D3 drop 2, Puck: PSL-2011, Cryo: 2.5 M ammonium sulfate