8U94

Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (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	2023-06-28
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	32.505, 49.016, 63.690
Unit cell angles	90.00, 96.71, 90.00

Refinement procedure

Resolution	24.040 - 1.400
R-factor	0.1657
Rwork	0.164
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.064
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.020	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.038	0.921
Rmeas	0.041	0.996
Rpim	0.015	0.376
Total number of observations	268372	13233
Number of reflections	39276	1924
<I/σ(I)>	21.2	1.9
Completeness [%]	100.0
Redundancy	6.8	6.9
CC(1/2)	0.999	0.811

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. 2 hour soak in 20mM ADP in crystallant. Plate: SS-Clover-3/17/23 H7/8, Puck: PSL-0112, Cryo: Direct'