6ELN
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 | 2004-03-29 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 65.671, 89.427, 100.147 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.210 - 1.600 |
| R-factor | 0.191 |
| Rwork | 0.190 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data scaling software | d*TREK (8.0SSI) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.380 | 36.380 | 1.630 |
| High resolution limit [Å] | 1.580 | 3.400 | 1.580 |
| Rmerge | 0.045 | 0.022 | 0.257 |
| Rmeas | 0.045 | ||
| Number of reflections | 32991 | 4218 | 630 |
| <I/σ(I)> | 14.8 | 40.8 | 2.3 |
| Completeness [%] | 80.8 | 98.6 | 15.6 |
| Redundancy | 2.92 | 3.23 | 1.21 |
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 |
