4FWN

Crystal structure of Salmonella typhimurium propionate kinase (TdcD) in complex with Adenosine Tetraphosphate (AP4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-01-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	110.369, 110.369, 66.675
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 3.000
R-factor	0.2248
Rwork	0.222
R-free	0.27720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e1y
RMSD bond length	0.005
RMSD bond angle	0.935
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	3.000	6.460	3.000
Rmerge	0.139	0.047	0.562
Number of reflections	9557
<I/σ(I)>	11.4
Completeness [%]	98.7	98.2	90.1
Redundancy	7.2	7.6	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1M Bis-Tris pH 6.5, 30% hexanediol, VAPOR DIFFUSION, HANGING DROP, temperature 298K