7QPF
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 | 2007-01-11 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.800, 82.040, 156.240 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.840 - 1.700 |
R-factor | 0.2134 |
Rwork | 0.211 |
R-free | 0.26815 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t9r |
RMSD bond length | 0.007 |
RMSD bond angle | 1.440 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.210 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.056 | 0.384 |
Number of reflections | 74959 | 4676 |
<I/σ(I)> | 8.2 | 2.1 |
Completeness [%] | 98.0 | |
Redundancy | 3.45 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1 M Hepes, 18 % w/v PEG 3350 |