4GR9

Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	56.609, 83.369, 106.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.802 - 2.291
R-factor	0.1701
Rwork	0.167
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.974
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall
Low resolution limit [Å]	26.802
High resolution limit [Å]	2.291
Number of reflections	22999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP