5OE3

Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	71.533, 84.448, 139.011
Unit cell angles	90.00, 92.60, 90.00

Refinement procedure

Resolution	48.708 - 1.430
R-factor	0.1909
Rwork	0.190
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.740
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER
Refinement software	PHENIX (1.12rc2_2821)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.710	48.710	1.450
High resolution limit [Å]	1.430	7.830	1.430
Rmerge	0.160	0.102	1.008
Rmeas	0.173	0.110	1.092
Rpim	0.067	0.042	0.413
Number of reflections	304224
<I/σ(I)>	7.1
Completeness [%]	100.0	99.5	100
Redundancy	6.6	6.6	6.9
CC(1/2)	0.993	0.993	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	293	100 mM tri-sodium citrate (pH 6.3), 200 mM ammonium acetate, 24.5% PEG3350