4JVC

Crystal structure of PqsR co-inducer binding domain

Experimental procedure

Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9770
Spacegroup name	P 65 2 2
Unit cell lengths	119.733, 119.733, 115.777
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.980 - 2.500
R-factor	0.22399
Rwork	0.222
R-free	0.26711
Structure solution method	MIRAS
RMSD bond length	0.017
RMSD bond angle	2.170
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]	30.000	12.750	2.660
High resolution limit [Å]	2.500	7.360	2.500
Rmerge	0.740
Number of reflections	17339
<I/σ(I)>	2
Completeness [%]	99.2	99.6	99.9
Redundancy	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	0.1M Ammonium acetate, 0.1M Tri sodium citrate pH 6.5, 3% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 292K