3ECN
Crystal structure of PDE8A catalytic domain in complex with IBMX
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 | 2007-01-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 76.325, 101.601, 76.573 |
Unit cell angles | 90.00, 119.90, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.100 |
Rwork | 0.221 |
R-free | 0.25600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | the unliganded PDE8A |
RMSD bond length | 0.006 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.230 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.043 | 0.230 |
Number of reflections | 52808 | |
<I/σ(I)> | 13 | 2.9 |
Completeness [%] | 90.7 | 59.6 |
Redundancy | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | well buffer of 100 mM Na cacodylate, pH 6.5, 15% isopropanol, 30% ethylene glycol, 8% PEG3350 at 4oC, VAPOR DIFFUSION, HANGING DROP, temperature 277K |