5DW5

Succinyl-CoA:acetate CoA-transferase (AarCH6) bound to the CoA analogue 3'-phosphoadenosine 5'-(O-(N-propylpantothenamide))pyrophosphate (MX)

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	2015-07-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	67.477, 110.305, 120.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.868 - 1.656
R-factor	0.1516
Rwork	0.150
R-free	0.17370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4eu9
RMSD bond length	0.007
RMSD bond angle	1.124
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.656	1.656
Rmerge		0.307
Number of reflections	106546
<I/σ(I)>	50.19	6.1
Completeness [%]	99.0	82.4
Redundancy	7.7	7.1

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, 1 mM MX