8CH3

PBP AccA from A. vitis S4 in complex with Agrocinopine C-like

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980101
Spacegroup name	P 21 21 21
Unit cell lengths	46.830, 60.710, 151.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.370 - 1.398
R-factor	0.1911
Rwork	0.190
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.360	1.480
High resolution limit [Å]	1.398	1.398
Rmerge	0.082	2.364
Number of reflections	85091	13395
<I/σ(I)>	14.19
Completeness [%]	98.9
Redundancy	11
CC(1/2)	0.990	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	PEG 8000, Tris-HCl