2FLB
Discovery of a Novel Hydroxy Pyrazole Based Factor IXa Inhibitor
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 | 2004-06-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.450, 69.030, 78.760 |
| Unit cell angles | 90.00, 90.21, 90.00 |
Refinement procedure
| Resolution | 7.000 - 1.950 |
| R-factor | 0.25 |
| Rwork | 0.247 |
| R-free | 0.28000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.016 |
| RMSD bond angle | 3.270 |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.040 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 57297 | |
| Completeness [%] | 81.34 |
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 290.0K |
