3SMS

Human Pantothenate kinase 3 in complex with a pantothenate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-06-13
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	99.630, 99.630, 69.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.1926
Rwork	0.190
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i7p
RMSD bond length	0.013
RMSD bond angle	1.418
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.129	0.022	0.647
Number of reflections	20590	254	1524
<I/σ(I)>	16.68	61.3	4.3
Completeness [%]	99.8	92.4	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	25% PEG3350, 0.2 M lithium sulfate, 0.1 M Hepes, 0.005 M of each of ATP, magnesium chloride and N-heptylpantothenamide were also added, pH 7.5, vapor diffusion, temperature 291K