6ET2

Crystal structure of PqsBC (C129A) mutant from Pseudomonas aeruginosa (crystal form 3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	121.429, 170.179, 148.385
Unit cell angles	90.00, 100.97, 90.00

Refinement procedure

Resolution	48.982 - 2.600
R-factor	0.1857
Rwork	0.184
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6et1
RMSD bond length	0.003
RMSD bond angle	0.596
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	PHENIX (dev_2875)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.610	49.610	2.640
High resolution limit [Å]	2.600	14.240	2.600
Rmerge	0.133	0.045	1.013
Rmeas	0.144	0.049	1.094
Rpim	0.054	0.018	0.409
Number of reflections	181283	1127	8998
<I/σ(I)>	12
Completeness [%]	99.9	97.6	99.9
Redundancy	6.9	6.9	7.1
CC(1/2)	0.996	0.998	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	293	0.1 M MOPS (pH 7.7), 0.1 M Magnesium acetate, 15% PEG 6000