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 |