4EU3

Succinyl-CoA:acetate CoA-transferase (AarCH6) in complex with citrate (subunit B) or unliganded (subunit A)

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	2010-03-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	67.478, 110.347, 119.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.234 - 1.580
R-factor	0.1573
Rwork	0.156
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.068
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	1.610
High resolution limit [Å]	1.580	4.290	1.580
Rmerge	0.103	0.032	0.442
Number of reflections	121024
<I/σ(I)>	21.4	76.1	2.1
Completeness [%]	98.4	100	86
Redundancy	12.4	14.2	4.9

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, and 25 mM 2-mercaptoethanol, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K