4YGV
Reversal Agent for Dabigatran
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-10 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9100 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.933, 56.152, 81.498 |
| Unit cell angles | 87.38, 82.97, 65.59 |
Refinement procedure
| Resolution | 40.000 - 1.760 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.19820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pp3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | BUSTER-TNT |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.810 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.445 | |
| Number of reflections | 85139 | |
| <I/σ(I)> | 7.5 | 2.3 |
| Completeness [%] | 95.8 | 95 |
| Redundancy | 1.8 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM PCB buffer (pH 6) and 25% PEG 1500 |
