4MSC
Crystal structure of PDE10A2 with fragment ZT1595 (2-[(quinolin-7-yloxy)methyl]quinoline)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-15 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9794 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.380, 82.085, 155.926 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.800 - 2.470 |
R-factor | 0.23621 |
Rwork | 0.234 |
R-free | 0.28131 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2our |
RMSD bond length | 0.009 |
RMSD bond angle | 1.133 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.560 |
High resolution limit [Å] | 2.470 | 2.470 |
Rmerge | 0.084 | 0.581 |
Number of reflections | 24593 | |
<I/σ(I)> | 17.4 | 3.4 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.5 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 18% PEG 4450, 0.2M calcium acetate, 50mM BME, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |