7QQ4
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 | 2010-04-07 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.357, 81.078, 159.482 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.740 - 2.450 |
| R-factor | 0.23275 |
| Rwork | 0.230 |
| R-free | 0.27926 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t9r |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.018 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.740 | 2.514 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.086 | 0.474 |
| Number of reflections | 22786 | 1558 |
| <I/σ(I)> | 8 | 2.1 |
| Completeness [%] | 94.9 | |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.9 | 293 | 0.1 M Tris-HCl, 8 % w/v PEG 3350, 25 mM CaCl2, 1mM THP |
