4EUC

Succinyl-CoA:acetate CoA-transferase (AarCH6-E294A) in complex with dethiaacetyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	79.490, 104.052, 120.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.531 - 2.644
R-factor	0.1709
Rwork	0.168
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.066
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.644	7.190	2.650
Rmerge	0.140	0.067	0.754
Number of reflections	29835
<I/σ(I)>	33.9	60.9	6.2
Completeness [%]	100.0	99.7	100
Redundancy	14.7	12.9	14.9

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 10 mM dethiaacetyl-CoA, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K