2W3K
Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-10-10 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.359, 72.503, 78.399 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.050 |
| R-factor | 0.211 |
| Rwork | 0.208 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2phb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.205 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.060 | 0.320 |
| Number of reflections | 19989 | |
| <I/σ(I)> | 19.34 | 3.6 |
| Completeness [%] | 96.1 | 83 |
| Redundancy | 5.59 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
