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 |