4Y2B
Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one bound to PDE7A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-09-05 |
| Detector | RIGAKU RAXIS VII |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 115.961, 115.961, 64.409 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.670 - 2.200 |
| R-factor | 0.15975 |
| Rwork | 0.158 |
| R-free | 0.19612 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g3n |
| RMSD bond length | 0.025 |
| RMSD bond angle | 1.868 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.670 | 2.259 |
| High resolution limit [Å] | 2.200 | 2.202 |
| Rmerge | 0.384 | |
| Number of reflections | 25621 | |
| <I/σ(I)> | 20.6 | |
| Completeness [%] | 99.9 | 99.79 |
| Redundancy | 4.6 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.6 - 0.8M (NH4)2SO4, 3mM mercaptoethanol, 10mM MgCl2, 10mM EDTA, 0.1M Tris HCl |
