4D09
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-08 |
Detector | RIGAKU SATURN 944 |
Spacegroup name | P 1 |
Unit cell lengths | 56.140, 73.430, 91.620 |
Unit cell angles | 109.37, 91.82, 91.05 |
Refinement procedure
Resolution | 19.770 - 2.500 |
R-factor | 0.21004 |
Rwork | 0.206 |
R-free | 0.27746 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INTERNAL PDE2A MODEL |
RMSD bond length | 0.006 |
RMSD bond angle | 1.004 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.600 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.100 | 0.380 |
Number of reflections | 44706 | |
<I/σ(I)> | 5.8 | 1.8 |
Completeness [%] | 93.7 | 85.4 |
Redundancy | 1.9 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 0.2 M MGCL2, 0.1 M TRIS-HCL PH 7.0 AND 20 % PEG 3350 IN PRESENCE OF 1 MM LIGAND |