9FN0

Succinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF)

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	2018-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	92.400, 101.300, 192.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.980 - 1.500
R-factor	0.1764
Rwork	0.175
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.087
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	1.600
High resolution limit [Å]	1.500	12.000	1.500
Rmerge	0.059	0.026	1.517
Rmeas	0.062	0.028	1.630
Number of reflections	274912	666	38124
<I/σ(I)>	20.54
Completeness [%]	95.5
Redundancy	9.5
CC(1/2)	0.999	0.998	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEE 797, MOPS pH 6.5, CaCl2, glycerol