4D09
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-08 |
| Detector | RIGAKU SATURN 944 |
| Spacegroup name | P 1 |
| Unit cell lengths | 56.140, 73.430, 91.620 |
| Unit cell angles | 109.37, 91.82, 91.05 |
Refinement procedure
| Resolution | 19.770 - 2.500 |
| R-factor | 0.21004 |
| Rwork | 0.206 |
| R-free | 0.27746 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL PDE2A MODEL |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.004 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.100 | 0.380 |
| Number of reflections | 44706 | |
| <I/σ(I)> | 5.8 | 1.8 |
| Completeness [%] | 93.7 | 85.4 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 0.2 M MGCL2, 0.1 M TRIS-HCL PH 7.0 AND 20 % PEG 3350 IN PRESENCE OF 1 MM LIGAND |
