5KJ9
Anticancer activity of Ru- and Os(arene) compounds of a maleimide-functionalized bioactive pyridinecarbothioamide ligand
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 | 2015-12-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.580, 78.580, 37.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.560 - 1.200 |
| R-factor | 0.168 |
| Rwork | 0.167 |
| R-free | 0.19640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nhi |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.402 |
| Data reduction software | MOSFLM (7.2.1) |
| Data scaling software | Aimless (0.5.23) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.565 | 21.790 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.055 | 0.042 | 0.522 |
| Rmeas | 0.059 | 0.046 | 0.555 |
| Rpim | 0.020 | 0.018 | 0.183 |
| Total number of observations | 335832 | 1227 | 16466 |
| Number of reflections | 37155 | ||
| <I/σ(I)> | 19 | 36.6 | 3.7 |
| Completeness [%] | 99.7 | 77.1 | 100 |
| Redundancy | 9 | 5.8 | 9 |
| CC(1/2) | 0.999 | 0.995 | 0.911 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 294 | 100mg/mL hen egg white lysozyme, 0.8 M NaCl, 0.1 M sodium acetate pH 4.7 |
