6EY8
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 | 2006-10-10 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.405, 90.039, 98.218 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.190 - 2.160 |
R-factor | 0.186 |
Rwork | 0.184 |
R-free | 0.23700 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
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 | 2.250 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmerge | 0.068 | 0.662 |
Number of reflections | 16071 | 1520 |
<I/σ(I)> | 9.2 | |
Completeness [%] | 98.4 | 94.2 |
Redundancy | 2.9 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.1 M Na-cacodylateNa, pH 6.5 30% PEG8000 0.2 M ammonium sulfate |