4LGB

ABA-mimicking ligand N-(1-METHYL-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-6-YL)-1-(4-METHYLPHENYL)METHANESULFONAMIDE in complex with ABA receptor PYL2 and PP2C HAB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	60.957, 66.173, 143.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.150
R-factor	0.27219
Rwork	0.270
R-free	0.29387
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kb3
RMSD bond length	0.008
RMSD bond angle	1.013
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.260
High resolution limit [Å]	3.150	6.760	3.150
Rmerge	0.168	0.051	0.558
Number of reflections	8417
<I/σ(I)>	4.9
Completeness [%]	79.0	76	58.2
Redundancy	4.4	4.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	PEG3350, ammonium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K