6ELO
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 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-03-15 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.050, 89.210, 99.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.330 - 1.800 |
| R-factor | 0.195 |
| Rwork | 0.192 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 29.730 |
| High resolution limit [Å] | 1.800 |
| Number of reflections | 26193 |
| <I/σ(I)> | 7.7 |
| Completeness [%] | 94.0 |
| Redundancy | 4.2 |
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 |
