2PGN
The crystal structure of FAD and ThDP-dependent Cyclohexane-1,2-dione Hydrolase in Complex with Cyclohexane-1,2-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-03-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 123.600, 123.600, 144.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.200 |
R-factor | 0.15 |
Rwork | 0.149 |
R-free | 0.17600 |
Structure solution method | known crystal structure |
RMSD bond length | 0.020 |
RMSD bond angle | 2.052 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.200 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.068 | 0.487 |
Number of reflections | 379045 | |
<I/σ(I)> | 13.58 | 2.7 |
Completeness [%] | 84.8 | 49.9 |
Redundancy | 6.1 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 23% PEG 400, 0.01M sodium acetate, 3mM HEPES, 0.5mM ThDP, 0.5mM NAD, 0.1M NaCl. Crystal soaked in 47% PEG 400, 0.02M sodium acetate, 5mM 1,2 cyclohexanedione, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |