7QPM
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 | 2008-01-10 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.260, 81.660, 159.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.560 - 2.400 |
R-factor | 0.17785 |
Rwork | 0.174 |
R-free | 0.24952 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t9r |
RMSD bond length | 0.008 |
RMSD bond angle | 1.479 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.560 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.124 | 0.552 |
Number of reflections | 25490 | 2650 |
<I/σ(I)> | 13.2 | 3.7 |
Completeness [%] | 98.6 | |
Redundancy | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1M Hepes, 18% PEG3350 |