4YHM
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) | 0.91 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.965, 78.390, 87.671 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.670 - 2.160 |
| R-factor | 0.1723 |
| Rwork | 0.170 |
| R-free | 0.21980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1c1e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | BUSTER-TNT |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.670 | 2.270 |
| High resolution limit [Å] | 2.160 | 2.160 |
| Rmerge | 0.140 | 0.590 |
| Number of reflections | 22495 | |
| <I/σ(I)> | 11 | 3.2 |
| Completeness [%] | 98.7 | 93.5 |
| Redundancy | 6.4 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM SPG buffer (pH 7) and 25% PEG 1500 |
