4D08
PDE2a catalytic domain in complex with a brain penetrant inhibitor
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 | 2011-08-26 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 |
| Unit cell lengths | 56.040, 74.150, 92.770 |
| Unit cell angles | 109.04, 91.73, 91.34 |
Refinement procedure
| Resolution | 46.340 - 1.900 |
| R-factor | 0.21464 |
| Rwork | 0.213 |
| R-free | 0.24714 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL PDE2A MODEL |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.925 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.100 | 0.420 |
| Number of reflections | 103457 | |
| <I/σ(I)> | 7.4 | 2.5 |
| Completeness [%] | 93.0 | 81.7 |
| Redundancy | 3.1 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.2 | 0.2 M MAGNESIUM CHLORIDE, 0.1 M HEPES PH8.2, 20% PEG3350. |
