6Q0G

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

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	2017-10-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	1
Spacegroup name	I 21 21 21
Unit cell lengths	61.730, 71.770, 112.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.953 - 2.000
R-factor	0.2026
Rwork	0.200
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8c
RMSD bond length	0.011
RMSD bond angle	1.155
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.478	35.953	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.064	0.376
Rmeas	0.100	0.071	0.406
Rpim	0.038	0.029	0.151
Total number of observations	118988	3512	17409
Number of reflections	17230	601	2471
<I/σ(I)>	11.7	21.4	4.4
Completeness [%]	100.0	99.1	100
Redundancy	6.9	5.8	7

Crystallization Conditions

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