2Y7X
The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-06-28 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.859, 71.599, 78.279 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.18772 |
| Rwork | 0.186 |
| R-free | 0.22952 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.435 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.470 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.050 | 0.320 |
| Number of reflections | 24069 | |
| <I/σ(I)> | 16.8 | 4 |
| Completeness [%] | 94.8 | 90.5 |
| Redundancy | 3.82 | 3.81 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.75 | 16-20% PEG 6K, 50 MM MES PH 5.5-6, 5 MM CACL2, 50 MM NACL WITH SEEDING. |
