6PLA
Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) with HEWL
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-12-07 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 76.448, 76.448, 37.763 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.210 - 1.250 |
R-factor | 0.1521 |
Rwork | 0.150 |
R-free | 0.18360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4nhi |
RMSD bond length | 0.008 |
RMSD bond angle | 1.653 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.760 | 37.760 | 1.270 |
High resolution limit [Å] | 1.250 | 6.850 | 1.250 |
Rmerge | 0.146 | 0.084 | 5.124 |
Rmeas | 0.149 | 0.086 | 5.223 |
Rpim | 0.029 | 0.019 | 1.008 |
Total number of observations | 821371 | 4958 | 40406 |
Number of reflections | 31598 | 248 | 1546 |
<I/σ(I)> | 14.5 | 42 | 1.1 |
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 26 | 20 | 26.1 |
CC(1/2) | 0.996 | 0.983 | 0.430 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 297 | Hen egg white lysozyme (100mg/mL), 0.8 M sodium chloride, and 0.1 M sodium acetate pH 4.7. Os(II)(cymene)(1,3-dimethylbenzimidazol-2-ylidene)(Cl)2 (1.04 mg, 1 mg/mL) soak occurred in 0.8 M sodium nitrate and 0.1 M sodium acetate pH 4.7 |