6IJI
Crystal structure of PDE10 in complex with inhibitor 2b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-01-19 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.941, 159.455, 81.650 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.530 - 2.700 |
R-factor | 0.26241 |
Rwork | 0.258 |
R-free | 0.34084 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oup |
RMSD bond length | 0.007 |
RMSD bond angle | 1.051 |
Data reduction software | CrysalisPro (38.41) |
Data scaling software | CrysalisPro (38.41) |
Phasing software | PHASER (1.10) |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.530 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.096 | 0.245 |
Number of reflections | 24738 | 6491 |
<I/σ(I)> | 14.4 | |
Completeness [%] | 97.1 | |
Redundancy | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M Hepes (pH 7.5), 0.2M MgCl2, 18% PEG 3350, 50mM 2-mercaptoethanol |