6X5P
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2008-12-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 100.547, 100.547, 97.799 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.390 - 1.997 |
| R-factor | 0.2081 |
| Rwork | 0.207 |
| R-free | 0.23930 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | HKL-2000 (v1.98.6) |
| Data scaling software | HKL-2000 (v1.98.6) |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.063 | 0.542 |
| Number of reflections | 30718 | 1531 |
| <I/σ(I)> | 21.925 | 3.3 |
| Completeness [%] | 88.7 | 90 |
| Redundancy | 7.8 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 277 | 0.1 M CITRIC ACID, 20% PEG 6000 |
