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 |