4EU8

Succinyl-CoA:acetate CoA-transferase (AarCH6-S71A) in complex with CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	67.276, 109.667, 120.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.690 - 1.809
R-factor	0.1826
Rwork	0.180
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.111
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.809	4.910	1.810
Rmerge	0.083	0.035	0.482
Number of reflections	81672
<I/σ(I)>	40.3	77	5.9
Completeness [%]	100.0	99.7	100
Redundancy	11.9	11.3	11.7

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