3LC3
Benzothiophene Inhibitors of Factor IXa
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 1.03320 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 66.922, 96.035, 44.391 |
| Unit cell angles | 90.00, 89.93, 90.00 |
Refinement procedure
| Resolution | 67.420 - 1.900 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.481 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.420 | 1.949 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 43359 | |
| <I/σ(I)> | 5.4 | 2.2 |
| Completeness [%] | 96.66 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
