2F9B
Discovery of Novel Heterocyclic Factor VIIa Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2003-01-27 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.070, 68.940, 78.730 |
| Unit cell angles | 90.00, 90.17, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.540 |
| R-factor | 0.23 |
| Rwork | 0.226 |
| R-free | 0.28600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dan |
| RMSD bond length | 0.018 |
| RMSD bond angle | 3.980 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | XTALVIEW |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.650 |
| High resolution limit [Å] | 2.500 | 2.540 |
| Number of reflections | 28367 | |
| Completeness [%] | 99.9 | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 290 | 0.1 M CITRATE, 16-18% PEG5000 MME, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
