6ET3

Crystal structure of PqsBC (C129S) mutant from Pseudomonas aeruginosa (crystal form 4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	205.184, 63.775, 119.131
Unit cell angles	90.00, 120.78, 90.00

Refinement procedure

Resolution	48.211 - 2.250
R-factor	0.1708
Rwork	0.169
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6et0
RMSD bond length	0.002
RMSD bond angle	0.546
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	PHENIX (dev_2875)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.211	48.210	2.310
High resolution limit [Å]	2.250	10.310	2.250
Rmerge	0.117	0.029	1.041
Rmeas	0.127	0.032	1.134
Rpim	0.048	0.012	0.445
Number of reflections	63167	705	4410
<I/σ(I)>	11.9
Completeness [%]	100.0	99.1	100
Redundancy	6.8	6.6	6.4
CC(1/2)	0.998	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Bis-Tris (pH 6.5), 2 M Ammonium sulfate