4Z0K
Rapid development of two Factor IXa inhibitors from Hit to Lead
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2011-08-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | H 3 |
| Unit cell lengths | 98.946, 98.946, 94.693 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.640 - 1.410 |
| R-factor | 0.148 |
| Rwork | 0.147 |
| R-free | 0.16500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rfn |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.537 | 1.411 |
| High resolution limit [Å] | 1.407 | 1.407 |
| Rmerge | 0.063 | 0.550 |
| Number of reflections | 67030 | |
| <I/σ(I)> | 13.9 | 2.2 |
| Completeness [%] | 99.8 | 97.2 |
| Redundancy | 5 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 295 | 50 mM Tris, pH 7.2, 1.2 M ammonium sulfate, 2.0 M sodium chloride |
