6O1Y

Structure of pCW3 conjugation coupling protein TcpA monomeric form with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	53.453, 108.663, 142.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.490 - 2.700
R-factor	0.185
Rwork	0.181
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o1w
RMSD bond length	0.010
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.960	47.960	2.830
High resolution limit [Å]	2.700	8.940	2.700
Rmerge	0.253	0.033	2.273
Rmeas	0.273	0.037	2.445
Rpim	0.101	0.015	0.895
Total number of observations	169943	4344	22298
Number of reflections	23633	735	3071
<I/σ(I)>	8.2	37.7	1
Completeness [%]	99.8	99.4	98.7
Redundancy	7.2	5.9	7.3
CC(1/2)	0.993	0.999	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	20 % (w/v) PEG 3350, 0.1 M Bis-Tris pH 5.5, 0.2 M NaCl