2VVV
Aminopyrrolidine-related triazole Factor Xa inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-09-29 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.830, 74.790, 77.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.680 - 1.730 |
| R-factor | 0.189 |
| Rwork | 0.185 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vvu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.271 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.830 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.050 | 0.260 |
| Number of reflections | 28953 | |
| <I/σ(I)> | 24.24 | 7 |
| Completeness [%] | 95.9 | 99.6 |
| Redundancy | 6.8 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
