4GQI

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	55.879, 82.764, 106.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.688 - 1.948
R-factor	0.1696
Rwork	0.167
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.006
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.688
High resolution limit [Å]	1.948
Number of reflections	36186

Crystallization Conditions

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