5OE6

Crystal structure of the N-terminal domain of PqsA in complex with 6-fluoroanthraniloyl-AMP (crystal form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	71.558, 84.130, 138.212
Unit cell angles	90.00, 92.59, 90.00

Refinement procedure

Resolution	46.023 - 1.670
R-factor	0.2716
Rwork	0.270
R-free	0.31320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.773
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]	46.023	46.020	1.700
High resolution limit [Å]	1.670	9.150	1.670
Rmerge	0.154	0.060	0.879
Rmeas	0.171	0.066	0.981
Rpim	0.072	0.028	0.427
Number of reflections	188926
<I/σ(I)>	8.4
Completeness [%]	99.6	98	98.9
Redundancy	5.4	5.4	5
CC(1/2)	0.994	0.997	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	100 tri-sodium citrate, 250 mM ammonium acetate, 27.9% PEG3350