6KDX
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 | 2012-06-13 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.417, 81.440, 159.976 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.660 - 2.440 |
R-factor | 0.2444 |
Rwork | 0.241 |
R-free | 0.30090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oup |
RMSD bond length | 0.014 |
RMSD bond angle | 1.823 |
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 | 2.480 |
High resolution limit [Å] | 2.440 | 6.620 | 2.440 |
Rmerge | 0.073 | 0.057 | 0.401 |
Total number of observations | 125343 | ||
Number of reflections | 23193 | 1144 | 1138 |
<I/σ(I)> | 15.2 | ||
Completeness [%] | 91.2 | 80.4 | 91.4 |
Redundancy | 5.4 | 4.9 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 50mM Bis-tris propane pH6.0, 50mM Magnesium sulfate, 15% PEG 3350 |