3THE
Crystal structure of Co2+2-HAI (pH 8.5)
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 | 2010-11-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 3 |
| Unit cell lengths | 87.418, 87.418, 67.253 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.970 |
| R-factor | 0.2269 |
| Rwork | 0.227 |
| R-free | 0.26540 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.097 | 0.608 |
| Number of reflections | 39032 | |
| <I/σ(I)> | 14.982 | 2.197 |
| Completeness [%] | 98.9 | 96.3 |
| Redundancy | 4.5 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | A metal-free HAI crystal was soaked in 20 mM CoCl2, 100 mM Bicine, 32% (v/v) Jeffamine ED-2001 for 21 hours, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
