4AJG
Identification and structural characterization of PDE10 fragment inhibitors
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 | 2009-09-05 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.609, 81.466, 157.198 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| R-factor | 0.21602 |
| Rwork | 0.213 |
| R-free | 0.27699 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.382 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.310 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.130 | 0.880 |
| Number of reflections | 25159 | |
| <I/σ(I)> | 6.9 | 1.7 |
| Completeness [%] | 86.5 | 72.3 |
| Redundancy | 3.7 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 13-18% PEG3350, 4-10 MM TCEP, 100 MM HEPES PH 7.5 AND 200MM MGCL2 |
