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 |