8SBO

Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (P21 Form 2)

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	63.841, 48.827, 64.266
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	21.170 - 1.400
R-factor	0.1749
Rwork	0.173
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.903
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]	63.810	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.043	1.121
Rmeas	0.047	1.214
Rpim	0.017	0.461
Total number of observations	529323	38647
Number of reflections	77530	5715
<I/σ(I)>	16.2	1.5
Completeness [%]	100.0
Redundancy	6.8	6.8
CC(1/2)	1.000	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus H4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, pH 6.5, 20 mM DL-Glutamic acid, 20 mM DL-Alanine; 20 mM Glycine, 20 mM DL-Lysine monohydrochloride and 20 mM DL-Serine. KlaeA.00139.a.B1.PW39166 at 24.8 mg/mL. Plate: 13153, well H4 drop 1, Puck: PSL-1416, Cryo: Direct