9BKZ

Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (CoA and ADP 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	2024-04-13
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	70.096, 50.551, 70.595
Unit cell angles	90.00, 115.22, 90.00

Refinement procedure

Resolution	39.640 - 2.350
R-factor	0.234
Rwork	0.231
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.636
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5316: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.640	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.088	1.154
Rmeas	0.096	1.248
Rpim	0.037	0.471
Total number of observations	129858	12786
Number of reflections	18892	1842
<I/σ(I)>	11.8	1.6
Completeness [%]	99.9
Redundancy	6.9	6.9
CC(1/2)	0.999	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus F4: 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350, 100 mM midazole/MES monohydrate (acid), pH 6.5, 20 mM D-Glucose; 20 mM D-Mannose; 20 mMD-Galactose; 20 mM L-Fucose; 20 mM D-Xylose; 20 mM N-Acetyl-D-Glucosamine. KlaeA.00139.a.B1.PW39166 at 24.8 mg/mL. Soak with 5mM ADP and 5 mM CoA in 18.75% v/v MPD; 18.75% PEG 1000; 18.75% w/v PEG 3350 for 10 days. Plate: Liu-S-118 Well G12 , Puck: PSL-0715, Cryo: 18.75% v/v MPD; 18.75% PEG 1000; 18.75% w/v PEG 3350