9FUN

Succinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF) + CoA + benzylsuccinate (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	2018-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	92.300, 101.290, 192.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.976 - 2.000
R-factor	0.1799
Rwork	0.178
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.816
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]	48.976	50.000	2.100
High resolution limit [Å]	2.000	12.000	2.000
Rmerge	0.085	0.021	1.085
Rmeas	0.093	0.023	1.190
Number of reflections	119874	638	15634
<I/σ(I)>	17.47
Completeness [%]	98.1
Redundancy	5.7
CC(1/2)	0.999	0.999	0.741

Crystallization Conditions

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