6KE0
Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2012-12-18 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.398, 81.553, 160.763 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.910 - 2.950 |
R-factor | 0.2533 |
Rwork | 0.251 |
R-free | 0.30220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oun |
RMSD bond length | 0.010 |
RMSD bond angle | 1.589 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.000 |
High resolution limit [Å] | 2.950 | 8.000 | 2.950 |
Rmerge | 0.135 | 0.068 | 0.545 |
Total number of observations | 67762 | ||
Number of reflections | 13655 | 812 | 647 |
<I/σ(I)> | 10 | ||
Completeness [%] | 92.1 | 95.6 | 88.9 |
Redundancy | 5 | 4.5 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 50mM Bis-tris propane pH 6.0, 50mM Magnesium sulfate, 15% PEG 3350 |