6EL5
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 | PIXEL |
| Collection date | 2005-04-01 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.841, 91.516, 98.381 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.140 - 1.670 |
| R-factor | 0.194 |
| Rwork | 0.193 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 36.360 |
| High resolution limit [Å] | 1.670 |
| Number of reflections | 28378 |
| <I/σ(I)> | 14.5 |
| Completeness [%] | 80.7 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | Na-cacodylate, pH 6.5 30% PEG8000 0.2 M ammonium sulfate |
