4EU6

Succinyl-CoA:acetate CoA-transferase (AarCH6) in complex with CoA, acetate, and covalent acetylglutamyl anhydride and glutamyl-CoA thioester adducts

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	67.168, 110.414, 119.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.745 - 1.988
R-factor	0.1666
Rwork	0.164
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.047
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	2.020
High resolution limit [Å]	1.988	5.400	1.990
Rmerge	0.110	0.036	0.530
Number of reflections	61848
<I/σ(I)>	34.1	75.1	7.2
Completeness [%]	99.7	99.7	99.1
Redundancy	12.7	13.4	12.1

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