4YHL
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 61 |
Unit cell lengths | 103.694, 103.694, 84.919 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 18.430 - 2.090 |
R-factor | 0.1833 |
Rwork | 0.181 |
R-free | 0.22110 |
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] | 51.850 | 2.160 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.110 | 0.630 |
Number of reflections | 30655 | |
<I/σ(I)> | 15.8 | 3.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10.1 | 10.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM PCB buffer (pH 6) and 25% PEG 1500 |