4MSE
Crystal structure of PDE10A2 with fragment ZT1597 (2-({[(2S)-2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl]oxy}methyl)quinoline)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-08-15 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.652, 81.819, 156.850 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.200 - 2.810 |
| R-factor | 0.27435 |
| Rwork | 0.271 |
| R-free | 0.34293 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2our |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.930 |
| High resolution limit [Å] | 2.810 | 2.810 |
| Rmerge | 0.084 | 0.586 |
| Number of reflections | 16439 | |
| <I/σ(I)> | 17.8 | 3.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.4 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 18% PEG 4450, 0.2M calcium acetate, 50mM BME, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
