4O5F

Crystal structure of Type III pantothenate kinase from Burkholderia thailandensis in complex with pantothenate and phosphate

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	2013-12-06
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	99.440, 99.440, 112.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.550
R-factor	0.1575
Rwork	0.156
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f9t modified with CCP4 program chainsaw search with two domains
RMSD bond length	0.010
RMSD bond angle	1.568
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.048	0.023	0.575
Number of reflections	82347	998	5990
<I/σ(I)>	26.42	63.69	3.82
Completeness [%]	99.8	92	99.9
Redundancy	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Rigaku Reagents, Wizard 3/4 c8 : 40mM KH2PO4, 16% PEG 8000, 20 % glycerol; ButhA.17924.a.A1.PS01175 at 18.1mg/ml, 5mM pantothenate, 5mM ATP, 5mM MgCl2, tray 250051c8, puck jqa3-7, direct cryo, VAPOR DIFFUSION, SITTING DROP, temperature 290K