7QPQ
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 | 2007-09-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.360, 81.620, 159.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.200 |
| R-factor | 0.18709 |
| Rwork | 0.184 |
| R-free | 0.24309 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t9r |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.339 |
| 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] | 29.760 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.076 | 0.343 |
| Number of reflections | 31341 | 3213 |
| <I/σ(I)> | 13.7 | 1.7 |
| Completeness [%] | 93.1 | |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.9 | 293 | 0.1 M Tris-HCl, 14% w/v PEG 3350, 5 mM CaCl2 |
