6EY9
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-09-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.421, 90.460, 99.131 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.100 - 2.000 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.22600 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.036 | 0.506 |
| Total number of observations | 43515 | |
| Number of reflections | 17112 | 470 |
| <I/σ(I)> | 20.2 | |
| Completeness [%] | 81.7 | 22.7 |
| Redundancy | 2.5 | 1.2 |
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 |
