3NJ1

X-ray crystal structure of the PYL2(V114I)-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	2010-03-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 61 2 2
Unit cell lengths	61.754, 61.754, 222.002
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.428 - 1.948
R-factor	0.1974
Rwork	0.195
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nj0
RMSD bond length	0.017
RMSD bond angle	1.263
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]	40.000	40.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.068	0.038	0.619
Number of reflections	19119
<I/σ(I)>	9.7
Completeness [%]	98.6	99.6	82.9
Redundancy	16.3	17	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Protein solution 2 ul- 20 mM Tris, pH 7.5, Precipitant solution 2 ul- 220 mM ammonium citrate and 19.5% (w/v) PEG-3350, Cryoprotectant- 20% (v/v) glycerol, vapor diffusion, hanging drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP