6PY3

Crystal structure of ligand-binding domain of Pseudomonas fluorescens chemoreceptor CtaA in complex with L-isoleucine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	133.050, 70.700, 70.990
Unit cell angles	90.00, 122.10, 90.00

Refinement procedure

Resolution	37.470 - 1.900
R-factor	0.1827
Rwork	0.181
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8c
RMSD bond length	0.009
RMSD bond angle	1.460
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.137	37.474	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.022	0.306
Rmeas	0.061	0.026	0.355
Rpim	0.031	0.014	0.179
Total number of observations	164140	4994	23850
Number of reflections	42486	1367	6131
<I/σ(I)>	16.5	39.5	4.4
Completeness [%]	96.7	94.6	96.1
Redundancy	3.9	3.7	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Ammonium sulfate and Tris-HCl