2J5S
Structural of ABDH, a beta-diketone hydrolase from the Cyanobacterium Anabaena sp. PCC 7120 bound to (S)-3-oxocyclohexyl acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-05-20 |
| Detector | ADSC CCD |
| Spacegroup name | P 63 |
| Unit cell lengths | 80.387, 80.387, 125.882 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.190 - 1.570 |
| R-factor | 0.14 |
| Rwork | 0.138 |
| R-free | 0.17000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1o8u |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.518 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.190 | 1.630 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.060 | 0.270 |
| Number of reflections | 64435 | |
| <I/σ(I)> | 32.04 | 2.93 |
| Completeness [%] | 98.9 | 89.9 |
| Redundancy | 10.1 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1 M BIS-TRIS PROPANE PH 7.5, 20% PEG 3350, 0.2 M SODIUM MALONATE, 0.01 M BICYCLO[2.2.2]OCTANE-2,6-DIONE |
