6ARI

Crystal structure of a dephospho-CoA kinase from Escherichia coli in complex with inhibitor CM078

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	2017-02-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	63.720, 63.720, 221.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.171 - 2.000
R-factor	0.1687
Rwork	0.167
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i1u
RMSD bond length	0.006
RMSD bond angle	0.759
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.12rc0_2798: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	44.171	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.087	0.040	0.591
Rmeas	0.092	0.044	0.628
Number of reflections	36249	486	2617
<I/σ(I)>	16.49	35.19	3.95
Completeness [%]	100.0	98.8	99.9
Redundancy	8.477	6.726	8.615
CC(1/2)	0.999	0.998	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	JCSG_A3_Opt A11 (288528a11): 190 mM ammonium citrate dibasic, 21.23% (w/v) PEG3350: EscoA.00139.a.JV1 at 12mg/mL: bsi107694 10mM o/n soak: 20% eg: iku6-6