4LA7

X-ray crystal structure of the PYL2-quinabactin-Hab1 ternary 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]	77
Detector technology	CCD
Collection date	2011-08-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	60.637, 66.754, 146.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.266 - 1.980
R-factor	0.2006
Rwork	0.199
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kb3
RMSD bond length	0.007
RMSD bond angle	0.906
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.088	0.032	0.566
Number of reflections	41105
<I/σ(I)>	6.6
Completeness [%]	97.4	99.5	86
Redundancy	7.1	6.7	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	100 mM Tris, 160 mM Magnesium chloride, 20% (v/v) PEG-8000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K