5JIC

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-26
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	57.387, 136.746, 73.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 1.400
R-factor	0.1435
Rwork	0.142
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m7x
RMSD bond length	0.012
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.000	43.000	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.067	0.529
Number of reflections	57601
<I/σ(I)>	13	7.8	1.4
Completeness [%]	100.0	99.9	100
Redundancy	9.3	8.9	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.5 UL PROTEIN + 0.5 UL BUFFER (35% PEG3350, 0.1 M TRIS, 0.2 M MAGNESIUM CHLORIDE, PH 8.5)