9HTJ
Adduct formed during the incubation of dichloro(3-benzylbenzothiazol-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 | 79.194, 79.194, 37.149 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.210 - 1.490 |
| R-factor | 0.1581 |
| Rwork | 0.156 |
| R-free | 0.18710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.004 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_5373) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.210 | 1.510 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.074 | 1.484 |
| Rmeas | 0.080 | 1.597 |
| Number of reflections | 166978 | 966 |
| <I/σ(I)> | 11.2 | 7.2 |
| Completeness [%] | 99.5 | |
| Redundancy | 8.4 | |
| CC(1/2) | 0.990 | 0.488 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291.15 | 0.8M NaCl 0.1M NaOAc |
