3KL6
Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Detector technology | CCD |
| Collection date | 2009-05-19 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.002, 70.345, 78.546 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.170 - 1.450 |
| R-factor | 0.19503 |
| Rwork | 0.194 |
| R-free | 0.21169 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ezq |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.147 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.480 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Number of reflections | 48381 | |
| Completeness [%] | 99.3 | 99.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25.% .PEG 3350, 0.1M .tris pH 8.5 , VAPOR DIFFUSION, SITTING DROP, temperature 293K |
