8DV0

Crystal Structure of a Dephospho-CoA kinase from Rickettsia felis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-15
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	35.130, 39.680, 42.850
Unit cell angles	107.05, 106.87, 108.30

Refinement procedure

Resolution	30.600 - 1.400
R-factor	0.1587
Rwork	0.156
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i1u
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.600	30.600	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.028	0.020	0.623
Rmeas	0.032	0.023	0.720
Total number of observations	141563
Number of reflections	35777	387	2558
<I/σ(I)>	23.76	62.88	2.13
Completeness [%]	95.0	91.9	92.3
Redundancy	3.957	3.778	3.986
CC(1/2)	1.000	0.999	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Wizard 3/4 D11 (307537d11): 100 mM MES/NaOH pH6.5, 200 mM Ammonium sulfate, 30% (w/v) PEG 5000 MME: RifeA.01444.a.B1.PW308220 @ 26.35 mg/mL: dephosphocoenzyme A @ 6.6mM (does not appear in structure): cryoprotected in reservoir supplemented with 15% ethylene glycol: puck/pin id: psd0-3