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 |