2H3G

Structure of the Type III Pantothenate Kinase (CoaX) from Bacillus Anthracis

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	90
Detector technology	CCD
Collection date	2006-02-27
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9798, 0.9800, 0.9500
Spacegroup name	P 21 21 2
Unit cell lengths	67.852, 133.396, 41.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.180 - 2.000
R-factor	0.217
Rwork	0.215
R-free	0.25800
Structure solution method	MAD
RMSD bond length	0.019
RMSD bond angle	1.612
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	RESOLVE (2.06)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.470	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.330
Number of reflections	26073
<I/σ(I)>	16	4.8
Completeness [%]	100.0	100
Redundancy	7	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	protein buffer: 10 mM Na HEPES pH 7.5, 10 mM KCl protein concentration: 22.5-25.0 mg/mL reservoir solution: 24-26% ethylene glycol reservoir volume: 0.5 mL drop volume: 2 + 2 uL or 4 + 4 uL, protein + reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	protein buffer: 10 mM Na HEPES pH 7.5, 10 mM KCl protein concentration: 22.5-25.0 mg/mL reservoir solution: 24-26% ethylene glycol reservoir volume: 0.5 mL drop volume: 2 + 2 uL or 4 + 4 uL, protein + reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	protein buffer: 10 mM Na HEPES pH 7.5, 10 mM KCl protein concentration: 22.5-25.0 mg/mL reservoir solution: 24-26% ethylene glycol reservoir volume: 0.5 mL drop volume: 2 + 2 uL or 4 + 4 uL, protein + reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K