4EUD

Succinyl-CoA:acetate CoA-transferase (AarC) in complex with CoA and citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	67.653, 110.596, 119.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.815 - 1.950
R-factor	0.1609
Rwork	0.159
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.6.3_473)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.940	4.180	1.940
Rmerge	0.214	0.089	0.600
Number of reflections	64164
<I/σ(I)>	20	57.4	3.9
Completeness [%]	97.3	98.2	94.8
Redundancy	9.4	11.6	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	298	0.9 M sodium citrate, 0.1 M imidazole, 25 mM 2-mercaptoethanol, and 2 mM CoA, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K