4NB4

Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-28
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	103.010, 70.740, 143.115
Unit cell angles	90.00, 90.64, 90.00

Refinement procedure

Resolution	39.910 - 2.250
R-factor	0.233
Rwork	0.230
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ews
RMSD bond length	0.005
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.370
High resolution limit [Å]	2.250	2.250
Rmerge		0.301
Number of reflections	97518
<I/σ(I)>	12.4	2.4
Completeness [%]	99.5	99.2
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	289	0.5 uL protein + 0.5 uL buffer (1.4 M sodium citrate, 0.1 M HEPES, 5% ethylene glycol), pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K