4JVI

Crystal structure of PqsR co-inducer binding domain of Pseudomonas aeruginosa with inhibitor 3NH2-7Cl-C9QZN

Experimental procedure

Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976250
Spacegroup name	P 65 2 2
Unit cell lengths	118.441, 118.441, 115.409
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.900
R-factor	0.20678
Rwork	0.204
R-free	0.26285
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.029
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.360	12.300	2.980
High resolution limit [Å]	2.900	7.100	2.900
Rmerge	0.069
Number of reflections	11028
<I/σ(I)>	16
Completeness [%]	99.4	85.6	100
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	0.1M Tri sodium citrate pH 6.0, 0.1M Ammonium acetate, 3% MPD , VAPOR DIFFUSION, SITTING DROP, temperature 292K