7QPV
Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
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 | 2008-11-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.520, 81.550, 159.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.970 - 2.300 |
| R-factor | 0.22966 |
| Rwork | 0.227 |
| R-free | 0.27770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t9r |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.948 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.970 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.093 | 0.490 |
| Number of reflections | 29500 | 4118 |
| <I/σ(I)> | 14.6 | 1.8 |
| Completeness [%] | 99.5 | |
| Redundancy | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Tris-HCl, 14% w/v PEG 3350, 5 mM CaCl2 |
