4I1V

Crystal structure of a dephospho-CoA kinase from Burkholderia vietnamiensis bound to ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 32 2 1
Unit cell lengths	115.860, 115.860, 91.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.040 - 2.600
R-factor	0.2148
Rwork	0.213
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i1u
RMSD bond length	0.011
RMSD bond angle	1.469
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.046	0.015	0.500
Number of reflections	22169	282	1624
<I/σ(I)>	26.18	76.29	3.7
Completeness [%]	99.7	97.9	99.8
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	BuviA.00139.a.B1 PS01581 at 26.1 mg/mL with 2 mM ADP against Morpheus screen condition F1, 10% PEG 20,000, 20% PEG 550 MME, 0.02 M each monosaccharide, 0.1 M MES/imidazole pH 6.5, crystal tracking ID 237917f1, unique puck ID beh5-16, VAPOR DIFFUSION, SITTING DROP, temperature 289K