4EU9

Succinyl-CoA:acetate CoA-transferase (AarCH6-R228E) in complex with CoA and a covalent glutamyl-CoA thioester adduct

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	67.093, 110.099, 119.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.998 - 1.479
R-factor	0.1585
Rwork	0.157
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.143
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	1.510
High resolution limit [Å]	1.479	4.020	1.480
Rmerge	0.079	0.032	0.574
Number of reflections	148137
<I/σ(I)>	38.4	90.4	4.4
Completeness [%]	99.9	99.7	99.8
Redundancy	13.6	14.1	12.9

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