6FCJ
Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
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 | 2004-06-04 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.015, 89.814, 98.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.150 - 2.490 |
| R-factor | 0.19 |
| Rwork | 0.188 |
| R-free | 0.23400 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| 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 | 2.590 |
| High resolution limit [Å] | 2.490 | 2.500 |
| Rmerge | 0.043 | 0.697 |
| Number of reflections | 10449 | 1025 |
| <I/σ(I)> | 13.8 | |
| Completeness [%] | 99.3 | 99.2 |
| Redundancy | 2.9 | 2.8 |
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 |
