3HB5
Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead compound for breast cancer therapy
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 277 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 123.200, 44.000, 60.800 |
| Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
| Resolution | 19.400 - 2.000 |
| R-factor | 0.20414 |
| Rwork | 0.202 |
| R-free | 0.24843 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.135 |
| Data reduction software | XDS |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 19.940 |
| High resolution limit [Å] | 2.000 |
| Number of reflections | 21662 |
| <I/σ(I)> | 0.037 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
