4M7X

Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	56.920, 136.530, 73.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.420
R-factor	0.172
Rwork	0.171
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ews
RMSD bond length	0.015
RMSD bond angle	1.513
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.265	36.810	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.053	0.736
Total number of observations		21406	56576
Number of reflections	53304
<I/σ(I)>	14.1	11	1.1
Completeness [%]	98.1	98.8	96.5
Redundancy	9.7	11.6	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	291	0.01 M inhibitor, 0.01 M magnesium chloride, 0.01 M ATP were added to the protein sample. 30% PEG4000, 0.2M magnesium chloride, 0.1M Tris hydrochloride, pH 8.5, vapor diffusion, temperature 291K