5OE4

Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 2)

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	77.798, 71.966, 84.417
Unit cell angles	90.00, 116.90, 90.00

Refinement procedure

Resolution	42.355 - 1.904
R-factor	0.211
Rwork	0.209
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v7b
RMSD bond length	0.004
RMSD bond angle	0.632
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	MOLREP
Refinement software	PHENIX (1.12rc2_2821)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.355	42.350	1.950
High resolution limit [Å]	1.900	8.930	1.900
Rmerge	0.152	0.027	1.061
Rmeas	0.165	0.029	1.150
Rpim	0.064	0.011	0.440
Number of reflections	65199
<I/σ(I)>	10.6
Completeness [%]	99.9	99.1	99.9
Redundancy	6.7	6.9	6.7
CC(1/2)	0.996	0.999	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	293	100 mM tri-sodium citrate (pH 5.8), 240 mM ammonium acetate, 22.5% PEG3350