4MRZ
Crystal structure of PDE10A2 with fragment ZT0429 (4-methyl-3-nitropyridin-2-amine)
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 | 2011-05-31 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.140, 82.133, 154.745 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.410 - 1.580 |
| R-factor | 0.20797 |
| Rwork | 0.206 |
| R-free | 0.23574 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2our |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.226 |
| 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 | 1.640 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.054 | 0.583 |
| Number of reflections | 89781 | |
| <I/σ(I)> | 24.2 | 2.4 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 4.6 | 4.5 |
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 |
