5OE5

Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 3)

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 21 21 2
Unit cell lengths	69.700, 84.204, 64.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.236 - 1.740
R-factor	0.2302
Rwork	0.228
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.489
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX (1.12rc2_2821)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.240	47.240	1.770
High resolution limit [Å]	1.740	9.040	1.740
Rmerge	0.185	0.072	1.371
Rmeas	0.193	0.076	1.430
Rpim	0.054	0.022	0.403
Number of reflections	39169
<I/σ(I)>	10.2
Completeness [%]	99.3	99.3	98.7
Redundancy	12.6	11	12.4
CC(1/2)	0.995	0.998	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	293	100 mM tri-sodium citrate (pH 6.3), 240 mM ammonium acetate, 28.5% PEG 3350