2EWS

Crystal structure of S.aureus pantothenate kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2005-08-09
Detector	SBC-3
Wavelength(s)	0.9
Spacegroup name	P 63
Unit cell lengths	104.044, 104.044, 85.718
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.21926
Rwork	0.216
R-free	0.28914
Structure solution method	MAD
RMSD bond length	0.028
RMSD bond angle	2.458
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.031	0.374
Number of reflections	33134
<I/σ(I)>	59.8	7.1
Completeness [%]	99.8	100
Redundancy	10.4	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	PEG 2K MME 28%, 0.1M Bis-Tris 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	PEG 2K MME 28%, 0.1M Bis-Tris 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	PEG 2K MME 28%, 0.1M Bis-Tris 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K