5JLG
The X-ray structure of the adduct formed in the reaction between bovine pancreatic ribonuclease and compound I, a piano-stool organometallic Ru(II) arene compound containing an O,S-chelating ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-01-22 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.510, 32.700, 72.470 |
| Unit cell angles | 90.00, 90.03, 90.00 |
Refinement procedure
| Resolution | 72.470 - 1.790 |
| R-factor | 0.17514 |
| Rwork | 0.172 |
| R-free | 0.23608 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7rsa |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.736 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.470 | 1.830 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.047 | |
| Number of reflections | 22643 | |
| <I/σ(I)> | 10.5 | 2.4 |
| Completeness [%] | 78.7 | 70.2 |
| Redundancy | 2.9 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 298 | 22% PEG 4k 10 mM sodium citrate pH 5.1 |
