1Y5U
Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 103.15 |
| Detector technology | CCD |
| Collection date | 2004-05-28 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.91838 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 54.786, 54.786, 108.633 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.600 |
| R-factor | 0.1573 |
| Rwork | 0.157 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.026 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 46808 | |
| <I/σ(I)> | 18.17 | 1.94 |
| Completeness [%] | 97.2 | 90.1 |
| Redundancy | 2.6 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | PEG 8000, Imidazole, Ammonium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K |
