6WX5
Adducts formed after 3 weeks in the reaction of chlorido[chlorido(2,2'-((2-([2,2':6',2''-Terpyridin]-4'-yloxy)ethyl)azanediyl)bis(ethan-1-ol))platinum(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 | CCD |
| Collection date | 2018-04-25 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 77.329, 77.329, 38.606 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.610 - 1.300 |
| R-factor | 0.175 |
| Rwork | 0.174 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nhi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.639 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.610 | 38.610 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.062 | 0.050 | 0.909 |
| Rmeas | 0.064 | 0.052 | 0.949 |
| Rpim | 0.015 | 0.013 | 0.264 |
| Total number of observations | 537924 | 3426 | 16690 |
| Number of reflections | 29331 | 236 | 1363 |
| <I/σ(I)> | 37.3 | 101.7 | 2.6 |
| Completeness [%] | 99.7 | 99.6 | 95.7 |
| Redundancy | 18.3 | 14.5 | 12.2 |
| CC(1/2) | 1.000 | 0.999 | 0.787 |
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 pH 4.7 |
