4O8K

Crystal structure of Type III pantothenate kinase from Burkholderia thailandensis, apo structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.03320
Spacegroup name	P 43 21 2
Unit cell lengths	95.940, 95.940, 109.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1631
Rwork	0.162
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o5f pantothenate-bound structure residues 85-150
RMSD bond length	0.013
RMSD bond angle	1.548
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	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.043	0.023	0.376
Number of reflections	56269	713	4056
<I/σ(I)>	24.85	57.72	4.67
Completeness [%]	99.3	93.8	97.8
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Rigaku Reagents, JCSG+ c5: 800mM KH2PO4, 800mm Na2HPO4, 100mM HEPES/NaOH pH 7.5; ButhA.17924.a.A1.PD0391 at 20.0mg/ml, tray 251248c5, puck iyg6-15, cryo: 25% EG in two steps, VAPOR DIFFUSION, SITTING DROP, temperature 290K