1Y5B
Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 103.15 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-03-26 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 54.366, 54.366, 105.140 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.650 |
| R-factor | 0.1604 |
| Rwork | 0.160 |
| R-free | 0.22120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.024 |
| Data reduction software | CrystalClear |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 38788 | |
| <I/σ(I)> | 14.33 | 2.22 |
| Completeness [%] | 92.7 | 55.4 |
| Redundancy | 2.3 | 1.3 |
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 |
