8CH1

PBP AccA from A. vitis S4 in complex with Agrocinopine A

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	2016-06-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979330
Spacegroup name	P 21 21 21
Unit cell lengths	47.100, 60.610, 151.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.300 - 1.496
R-factor	0.1755
Rwork	0.174
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.100
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]	47.300	1.590
High resolution limit [Å]	1.496	1.496
Rmerge	0.090	1.303
Number of reflections	70531	10968
<I/σ(I)>	15.9
Completeness [%]	99.5
Redundancy	6.6
CC(1/2)	0.990	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	PEG 8000, HEPES