9HTI
Adduct formed during the incubation of dichloro(3-benzylbenzoselenazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.260, 78.260, 37.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.740 - 1.170 |
| R-factor | 0.1474 |
| Rwork | 0.146 |
| R-free | 0.18240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.966 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (phenix-2.0rc1-5599) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.740 | 1.180 |
| High resolution limit [Å] | 1.170 | 1.170 |
| Rmerge | 0.033 | 1.140 |
| Rmeas | 0.038 | 1.307 |
| Number of reflections | 39289 | 1926 |
| <I/σ(I)> | 18 | 1.2 |
| Completeness [%] | 98.8 | |
| Redundancy | 4.3 | |
| CC(1/2) | 0.999 | 0.557 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291.15 | 0.8M NaCl 0.1M NaOAc |
