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 |