6F1N
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-05-08 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 65.672, 90.120, 99.109 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.060 - 2.090 |
| R-factor | 0.193 |
| Rwork | 0.192 |
| R-free | 0.21300 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.180 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.050 | 0.239 |
| Number of reflections | 14942 | 522 |
| <I/σ(I)> | 18.4 | |
| Completeness [%] | 84.2 | 30 |
| Redundancy | 4.5 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | Na-cacodylate, pH 6.5 30% PEG8000 0.2 M ammonium sulfate |
