4EUB

Succinyl-CoA:acetate CoA-transferase (AarCH6-E294A) 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	67.404, 110.277, 120.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.220 - 1.973
R-factor	0.1569
Rwork	0.154
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.067
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	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.120	0.043	0.491
Number of reflections	63807
<I/σ(I)>	33.9	71.6	6.3
Completeness [%]	100.0	99.7	99.9
Redundancy	14.2	13.7	13.4

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 succinyl-CoA, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K