4J8W
X-ray structure of NCP145 with chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2011-07-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.14 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 106.780, 109.730, 181.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 93.960 - 2.410 |
R-factor | 0.26535 |
Rwork | 0.265 |
R-free | 0.27513 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.281 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 93.960 | 2.540 |
High resolution limit [Å] | 2.410 | 2.410 |
Number of reflections | 80095 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 40 mM MnCl2, 30 mM KCl, 20 mM K-Cacodylate pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |