3NJ0

X-ray crystal structure of the PYL2-pyrabactin A complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	62.542, 105.151, 187.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 1.890
R-factor	0.179
Rwork	0.178
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.178
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.2.0)
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.073	0.039	0.468
Number of reflections	48387
<I/σ(I)>	10.9
Completeness [%]	97.1	99.1	71.4
Redundancy	7.2	7.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Protein solution 2 ul- 20 mM Tris, pH 7.5, Precipitant solution 2 ul- 180 mM magnesium acetate, 16% (w/v) PEG_8000, 100 mM sodium cacodylate, pH 5.5, Cryoprotectant- 20% (v/v) glycerol, vapor diffusion, hanging drop, temperature 293K