3SL8
Crystal structure of the catalytic domain of PDE4D2 with compound 10o
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 99.140, 111.650, 161.740 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.763 - 2.600 |
R-factor | 0.2 |
Rwork | 0.196 |
R-free | 0.27280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.166 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.5_2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 2.700 |
High resolution limit [Å] | 2.600 | 10.000 | 2.600 |
Rmerge | 0.088 | 0.024 | 0.666 |
Number of reflections | 53415 | 871 | 5417 |
<I/σ(I)> | 16.48 | 53.25 | 3.04 |
Completeness [%] | 95.5 | 79.1 | 92.2 |
Redundancy | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 20% PEG 3350, 25% (v/v) ethylene glycol, 10% (v/v) isopropanol, 100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 294K |