6GOI
X-ray structure of the adduct formed upon reaction of lysozyme with a Pd(II) complex bearing N,N-pyridylbenzimidazole derivative with an alkylated triphenylphosphonium cation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-03-12 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.443, 78.443, 37.385 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.470 - 1.990 |
| R-factor | 0.17027 |
| Rwork | 0.167 |
| R-free | 0.24184 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dpx |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.744 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.470 | 2.020 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.107 | 0.569 |
| Number of reflections | 8433 | |
| <I/σ(I)> | 12.1 | 1.7 |
| Completeness [%] | 99.6 | 99.5 |
| Redundancy | 4.8 | 4 |
| CC(1/2) | 0.827 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 293 | 20% ethylene glycol 0.6 M sodium nitrate 0.1 M sodium acetate pH 4.4 |
