3I39
NI,FE-CODH-320 MV+CN state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-16 |
| Detector | MX-225 |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.279, 75.834, 71.099 |
| Unit cell angles | 90.00, 111.33, 90.00 |
Refinement procedure
| Resolution | 30.600 - 1.360 |
| R-factor | 0.15557 |
| Rwork | 0.154 |
| R-free | 0.19019 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.986 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 1.400 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Number of reflections | 116242 | |
| <I/σ(I)> | 14.12 | |
| Completeness [%] | 97.6 | 96 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 290 | 15% PEG 3350, 0.2 M Ammonium sulfate, 0.1 M Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
