6WGO
The interaction of dichlorido(3-(anthracen-9-ylmethyl)-1-methylimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL after 1 week
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-12-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.305, 78.305, 38.025 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.040 - 1.300 |
| R-factor | 0.1529 |
| Rwork | 0.151 |
| R-free | 0.19240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nhi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.582 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.030 | 38.030 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.187 | 0.129 | 5.740 |
| Rmeas | 0.190 | 0.133 | 5.854 |
| Rpim | 0.037 | 0.030 | 1.137 |
| Total number of observations | 773432 | 4679 | 36506 |
| Number of reflections | 29702 | 236 | 1417 |
| <I/σ(I)> | 9.7 | 22.1 | 0.7 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 26 | 19.8 | 25.8 |
| CC(1/2) | 0.996 | 0.990 | 0.381 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 291 | 0.1 M Sodium Acetate pH 4.7 and 0.8 M Sodium Chloride |
