5HIS

Crystal Structure of PQS Response Protein PqsE in Complex with 3-methylthiophene-2-carboxylic acid

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	2015-02-24
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	61.144, 61.144, 146.277
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.759 - 1.770
R-factor	0.1637
Rwork	0.162
R-free	0.19970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2q0i
RMSD bond length	0.018
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.759	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.050	1.140
Number of reflections	31806
<I/σ(I)>	26.4	2
Completeness [%]	100.0	100
Redundancy	9.7	9.1

Crystallization Conditions

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