6EYB
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 | 2007-07-12 |
| Detector | MAR scanner 180 mm plate |
| Wavelength(s) | 1.00000 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.990, 90.065, 98.952 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.300 - 1.900 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.22700 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| 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] | 33.300 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.068 | 0.331 |
| Number of reflections | 20723 | 1409 |
| <I/σ(I)> | 17.4 | 3 |
| Completeness [%] | 87.9 | 60.7 |
| Redundancy | 4.35 | 6.1 |
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 |
