4ZED

PBP AccA from A. tumefaciens C58 in complex with agrocinopine-3'-O-benzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	77.640, 114.920, 113.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.650 - 1.750
R-factor	0.175
Rwork	0.174
R-free	0.19000
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.750	1.750
Number of reflections	51499
<I/σ(I)>	12.25
Completeness [%]	99.2	96.9
Redundancy	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	20% P4K, 0.2M ACETATE NH4, 0.1M CITRATE NA PH 5.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K