6PL9
Adduct formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidaz ol-2-ylidene)(eta5-pentamethylcyclopentadienyl)rhodium(III) with HEWL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-10-14 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 80.425, 80.425, 37.794 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.990 - 1.200 |
| R-factor | 0.1735 |
| Rwork | 0.172 |
| R-free | 0.20270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nhi |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.664 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.790 | 37.790 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.063 | 0.049 | 3.774 |
| Rmeas | 0.066 | 0.051 | 3.940 |
| Rpim | 0.018 | 0.015 | 1.118 |
| Total number of observations | 552879 | 3376 | 23158 |
| Number of reflections | 39348 | 308 | 1902 |
| <I/σ(I)> | 22.5 | 73.4 | 0.7 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 14.1 | 11 | 12.2 |
| CC(1/2) | 0.999 | 0.998 | 0.312 |
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. Rh(III)(Cp*)(1,3-dimethylbenzimidazol-2-ylidene)(Cl)2 (1.09 mg, 1 mg/mL) soak occurred in 0.8 M sodium nitrate and 0.1 M sodium acetate pH 4.7 |
