4EUA

Succinyl-CoA:acetate CoA-transferase (AarCH6-R228E) in complex with CoA (anomalous dataset)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.9075
Spacegroup name	P 21 21 21
Unit cell lengths	67.391, 110.484, 119.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.636 - 2.398
R-factor	0.1551
Rwork	0.152
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.023
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	2.490
High resolution limit [Å]	2.398	5.170	2.400
Rmerge	0.063	0.048	0.109
Number of reflections	34893
<I/σ(I)>	54.6	64.4	33.5
Completeness [%]	98.2	93	100
Redundancy	5.8	6.2	5.7

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