6PLA
Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) with HEWL
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 | PIXEL |
| Collection date | 2017-12-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 76.448, 76.448, 37.763 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.210 - 1.250 |
| R-factor | 0.1521 |
| Rwork | 0.150 |
| R-free | 0.18360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nhi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.653 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.760 | 37.760 | 1.270 |
| High resolution limit [Å] | 1.250 | 6.850 | 1.250 |
| Rmerge | 0.146 | 0.084 | 5.124 |
| Rmeas | 0.149 | 0.086 | 5.223 |
| Rpim | 0.029 | 0.019 | 1.008 |
| Total number of observations | 821371 | 4958 | 40406 |
| Number of reflections | 31598 | 248 | 1546 |
| <I/σ(I)> | 14.5 | 42 | 1.1 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 26 | 20 | 26.1 |
| CC(1/2) | 0.996 | 0.983 | 0.430 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 297 | Hen egg white lysozyme (100mg/mL), 0.8 M sodium chloride, and 0.1 M sodium acetate pH 4.7. Os(II)(cymene)(1,3-dimethylbenzimidazol-2-ylidene)(Cl)2 (1.04 mg, 1 mg/mL) soak occurred in 0.8 M sodium nitrate and 0.1 M sodium acetate pH 4.7 |
