3THH
Crystal structure of the Co2+2-HAI-ABH complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 3 |
| Unit cell lengths | 90.428, 90.428, 69.431 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.850 |
| R-factor | 0.2393 |
| Rwork | 0.239 |
| R-free | 0.28130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2aeb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.500 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.078 | 0.586 |
| Number of reflections | 52538 | |
| <I/σ(I)> | 19.548 | 2.324 |
| Completeness [%] | 99.3 | 98.4 |
| Redundancy | 4.6 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | An unliganded Co2+2-HAI crystal was soaked in 20 mM ABH, 5 mM CoCl2, 100 mM HEPES, 30% (v/v) Jeffamine ED-2001 for 39 hours, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
