3CJK
Crystal structure of the adduct HAH1-Cd(II)-MNK1.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97245 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.707, 55.274, 63.241 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.300 - 1.800 |
| R-factor | 0.23075 |
| Rwork | 0.226 |
| R-free | 0.28253 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fe0 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.176 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.300 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.072 | 0.400 |
| Number of reflections | 16071 | |
| <I/σ(I)> | 5.4 | 2 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 13.7 | 13.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.7 | 298 | 0.1 M sodium citrate, 20% PEG-6000, pH 4.7, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
