4YHI
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 1 21 1 |
Unit cell lengths | 51.806, 128.920, 60.256 |
Unit cell angles | 90.00, 92.30, 90.00 |
Refinement procedure
Resolution | 40.000 - 1.900 |
R-factor | 0.1828 |
Rwork | 0.181 |
R-free | 0.21460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1c1e |
RMSD bond length | 0.008 |
RMSD bond angle | 1.070 |
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] | 128.920 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.120 | 0.600 |
Number of reflections | 61726 | |
<I/σ(I)> | 9.6 | 2.4 |
Completeness [%] | 99.4 | 99.34 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 100 mM SPG buffer (pH 6) and 25% PEG 1500 |