4AJF
Identification and structural characterization of PDE10 fragment inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-30 |
| Detector | RIGAKU SATURN A200 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.371, 81.798, 156.596 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.250 - 1.900 |
| R-factor | 0.2151 |
| Rwork | 0.213 |
| R-free | 0.24830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.250 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.100 | 1.380 |
| Number of reflections | 50691 | |
| <I/σ(I)> | 8.2 | 0.8 |
| Completeness [%] | 99.6 | 96.1 |
| Redundancy | 5.6 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 13-18% PEG3350, 4-10 MM TCEP, 100 MM HEPES PH 7.5 AND 200 MM MGCL2 |
