9KO3

Crystal structure of Agrobacterium tumefaciens PmtA with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	69.942, 76.378, 87.185
Unit cell angles	90.00, 105.83, 90.00

Refinement procedure

Resolution	46.600 - 1.950
R-factor	0.1891
Rwork	0.187
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.836
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	1.950	1.950
Rmerge	0.348	2.105
Rmeas	0.387	2.333
Number of reflections	64020	9367
<I/σ(I)>	2.62	0.96
Completeness [%]	99.5	97.9
Redundancy	5.2	5.3
CC(1/2)	0.979	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M lithium sulfate, 0.1M Tris-HCl pH 8.0, 25% polyethylene glycol 3350