4YHO
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 | 2013-02-08 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.91 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.278, 78.089, 93.372 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.820 |
| R-factor | 0.1818 |
| Rwork | 0.180 |
| R-free | 0.20970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1c1e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | BUSTER-TNT |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.590 | 1.870 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.120 | 0.490 |
| Number of reflections | 40152 | |
| <I/σ(I)> | 11.6 | 4.1 |
| Completeness [%] | 99.7 | 97.9 |
| Redundancy | 6.5 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM SPG buffer (pH 6) and 25% PEG 1500 |
