3THJ
Crystal structure of the Co2+2-HAI-L-Orn 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 | 2011-04-22 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0750 |
Spacegroup name | P 3 |
Unit cell lengths | 90.490, 90.490, 69.690 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.500 |
R-factor | 0.2855 |
Rwork | 0.285 |
R-free | 0.30720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2aeb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.600 |
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 | 1.550 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.109 | 0.550 |
Number of reflections | 100833 | |
<I/σ(I)> | 14.632 | 2.895 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.5 | 5.2 |
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 L-Orn, 5 mM CoCl2, 0.1 M HEPES, 30% (v/v) Jeffamine ED-2001 for 24 hours, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |