4AJF
Identification and structural characterization of PDE10 fragment inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-09-30 |
Detector | RIGAKU SATURN A200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.371, 81.798, 156.596 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.250 - 1.900 |
R-factor | 0.2151 |
Rwork | 0.213 |
R-free | 0.24830 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.9.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.250 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.100 | 1.380 |
Number of reflections | 50691 | |
<I/σ(I)> | 8.2 | 0.8 |
Completeness [%] | 99.6 | 96.1 |
Redundancy | 5.6 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 13-18% PEG3350, 4-10 MM TCEP, 100 MM HEPES PH 7.5 AND 200 MM MGCL2 |