6WRL
The interaction of chlorido(1,5-cyclooctadiene)([4-(2-((tert-butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)-1,3-dimethyl-1H-imidazol-3-ide])rhodium(I) with HEWL after 1 week
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 | 2017-11-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.174, 78.174, 37.783 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.120 - 1.350 |
| R-factor | 0.1878 |
| Rwork | 0.186 |
| R-free | 0.21530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nhi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.626 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.120 | 39.090 | 1.370 |
| High resolution limit [Å] | 1.350 | 7.390 | 1.350 |
| Rmerge | 0.088 | 0.038 | 3.333 |
| Rmeas | 0.091 | 0.039 | 3.423 |
| Rpim | 0.021 | 0.010 | 0.772 |
| Total number of observations | 2996 | 23918 | |
| Number of reflections | 26335 | 211 | 1263 |
| <I/σ(I)> | 19.8 | 67.4 | 1 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 18.9 | 14.2 | 18.9 |
| CC(1/2) | 0.999 | 0.995 | 0.400 |
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 |
