8C39
X-ray structure of HEWL upon reaction with a Ruthenium(II)-arene Complexed with Glycosylated Carbene Ligands (5)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 77.430, 77.430, 37.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.630 - 1.200 |
| Rwork | 0.179 |
| R-free | 0.22120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 193l |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.845 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.630 | 1.210 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.036 | 1.789 |
| Number of reflections | 37300 | 1825 |
| <I/σ(I)> | 37.7 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 20 | 15 |
| CC(1/2) | 1.000 | 0.832 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | 20% ethylene glycol, 0.1 M sodium acetate buffer at pH 4.0, 0.6 M sodium nitrate |
