9PZJ

Benzylsuccinate synthase alpha-beta-gamma complex with bound toluene and fumarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979338
Spacegroup name	P 21 21 2
Unit cell lengths	146.396, 118.535, 124.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.680 - 2.900
R-factor	0.2128
Rwork	0.212
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.569
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.680	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	48786	4793
<I/σ(I)>	9.6	2.3
Completeness [%]	100.0	100
Redundancy	13.7	14.5
CC(1/2)	0.992	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	29% (w/v) PEG3350, 100 mM Tris pH 8.5, 60 mM KCl, 5 mM fumarate