9FOL

Succinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF), D178-CoA adduct + succinate (weakly occupied)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	92.210, 100.630, 192.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.670 - 1.800
R-factor	0.1847
Rwork	0.183
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.800	12.000	1.800
Rmerge	0.046	0.020	0.629
Rmeas	0.055	0.024	0.761
Number of reflections	157123	558	24193
<I/σ(I)>	13.86
Completeness [%]	94.8
Redundancy	3.1
CC(1/2)	0.999	0.999	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG 10000, Tris/HCl pH 8.5, glycerol