4HLW

Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzoimidazole derivatives.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	55.190, 66.300, 73.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.417 - 2.500
R-factor	0.1773
Rwork	0.174
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.203
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall
Low resolution limit [Å]	42.420
High resolution limit [Å]	2.500
Number of reflections	9705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.35MNa2HPO4/K2HPO4, 0.1M (NH4)2HPO4, 7.0% polyethylene glycol 400 (PEG 400), and 50mM Tris-HCl at pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K