4C1I
Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-12 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.050, 81.810, 93.340 |
| Unit cell angles | 110.16, 95.66, 93.21 |
Refinement procedure
| Resolution | 18.470 - 2.400 |
| R-factor | 0.22801 |
| Rwork | 0.225 |
| R-free | 0.28660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z1l |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.907 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.470 | 2.480 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.100 | 0.310 |
| Number of reflections | 47638 | |
| <I/σ(I)> | 7.1 | 2 |
| Completeness [%] | 94.1 | 91.5 |
| Redundancy | 2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.6 | 14% PEG 3350, 0.2 M MAGNESIUM CHLORIDE, 0.1 M TRIS HYDROCHLORIDE PH 8.6 |
