6O1W

Structure of pCW3 conjugation coupling protein TcpA monomer orthorhombic crystal form

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	2018-04-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	53.170, 101.830, 140.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.430 - 2.200
R-factor	0.182
Rwork	0.179
R-free	0.23000
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELX
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.850	47.850	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.120	0.065	0.831
Rmeas	0.126	0.068	0.866
Rpim	0.036	0.020	0.243
Total number of observations	470099	6869	41427
Number of reflections	39456	658	3356
<I/σ(I)>	13.6	34.1	3.3
Completeness [%]	99.9	99.6	99.7
Redundancy	11.9	10.4	12.3
CC(1/2)	0.998	0.997	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	20 % (W/V) PEG 3350, 0.1 M Bis-Tris pH 5.5, 0.2 mM NaCl