6KDZ
Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Collection date | 2012-09-12 |
Detector | RIGAKU RAXIS VII |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.218, 81.044, 162.136 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.970 - 3.100 |
R-factor | 0.256 |
Rwork | 0.253 |
R-free | 0.32520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oun |
RMSD bond length | 0.009 |
RMSD bond angle | 1.540 |
Data reduction software | CrystalClear |
Data scaling software | d*TREK (9.4SSI) |
Phasing software | AMoRE |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.970 | 47.950 | 3.210 |
High resolution limit [Å] | 3.100 | 6.670 | 3.100 |
Rmerge | 0.141 | 0.041 | 0.509 |
Rmeas | 0.141 | ||
Total number of observations | 3669 | 3173 | |
Number of reflections | 11416 | 1254 | 1043 |
<I/σ(I)> | 5.4 | 15.8 | 1.8 |
Completeness [%] | 90.6 | 91.2 | 85.4 |
Redundancy | 2.91 | 2.74 | 3.04 |
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 |