4D08
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-26 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 1 |
Unit cell lengths | 56.040, 74.150, 92.770 |
Unit cell angles | 109.04, 91.73, 91.34 |
Refinement procedure
Resolution | 46.340 - 1.900 |
R-factor | 0.21464 |
Rwork | 0.213 |
R-free | 0.24714 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INTERNAL PDE2A MODEL |
RMSD bond length | 0.005 |
RMSD bond angle | 0.925 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.000 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.100 | 0.420 |
Number of reflections | 103457 | |
<I/σ(I)> | 7.4 | 2.5 |
Completeness [%] | 93.0 | 81.7 |
Redundancy | 3.1 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.2 | 0.2 M MAGNESIUM CHLORIDE, 0.1 M HEPES PH8.2, 20% PEG3350. |