6EYA
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 X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-03-30 |
| Detector | MAR scanner 180 mm plate |
| Wavelength(s) | 0.99970 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.989, 90.769, 99.494 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.520 - 2.100 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.23300 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| 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] | 2.100 | 2.100 |
| Rmerge | 0.041 | 0.218 |
| Total number of observations | 65111 | |
| Number of reflections | 17102 | 1478 |
| <I/σ(I)> | 24.6 | |
| Completeness [%] | 95.0 | 83.8 |
| Redundancy | 3.8 | 2 |
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 |
