5B8H

Crystal Structure of Type III pantothenate kinase (PanK III) from Burkholderia cenocepacia complexed with pantothenate, imidodiphosphate, and AMP

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	2015-04-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	44.210, 72.750, 154.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.698 - 2.200
R-factor	0.1899
Rwork	0.188
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o5f
RMSD bond length	0.002
RMSD bond angle	0.665
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.138	0.032	0.549
Rmeas	0.165	0.039	0.657
Total number of observations	85516
Number of reflections	25825	335	1871
<I/σ(I)>	8.69	26.37	2.54
Completeness [%]	98.9	90.5	99.6
Redundancy	3.3		3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	BuceA.17924.a.ER1.PD00352 at 10.1 mg/ml incubated with 3 mM MgCl2, pantothenate, AMPPNP, then mixed 1:1 with MCSG2(a11): 20% PEG-3350, 0.2 M Lithium Chloride, cryoprotected with 20% ethylene glycol