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 |