5HIO

Crystal Structure of PQS Response Protein PqsE in Complex with 2-aminobenzoylacetate

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	2015-04-27
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	61.124, 61.124, 145.979
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.660 - 1.900
R-factor	0.1653
Rwork	0.164
R-free	0.19790
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2q0i
RMSD bond length	0.018
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.660	48.660	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.120	0.063	1.853
Total number of observations	496248	4657	30421
Number of reflections	25730
<I/σ(I)>	18.8	53.7	2
Completeness [%]	100.0	99.2	100
Redundancy	19.3	15.9	19.1
CC(1/2)	0.998	0.997	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM HEPES, 200 mM MgCl2, 31% PEG400