3I01
Native structure of bifunctional carbon monoxide dehydrogenase/acetyl-CoA synthase from Moorella thermoacetica, water-bound C-cluster.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-01-22 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.95469 |
Spacegroup name | P 1 |
Unit cell lengths | 99.651, 136.870, 140.864 |
Unit cell angles | 101.26, 109.11, 104.08 |
Refinement procedure
Resolution | 36.960 - 2.150 |
R-factor | 0.18902 |
Rwork | 0.186 |
R-free | 0.24154 |
Structure solution method | Rigid body refinement from previously solved structure |
Starting model (for MR) | 1mjg |
RMSD bond length | 0.021 |
RMSD bond angle | 1.871 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.960 | 2.210 |
High resolution limit [Å] | 2.150 | 2.150 |
Number of reflections | 326694 | |
<I/σ(I)> | 2.3 | |
Completeness [%] | 92.3 | 90.4 |
Redundancy | 2.1 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 298 | 8% PEG MME 5000, 20% glycerol, 200 mM calcium acetate, 100 mM Pipes, pH 6.5, 2 mM dithiothreitol, VAPOR DIFFUSION, SITTING DROP, temperature 298K |