2FM5
Crystal structure of PDE4D2 in complex with inhibitor L-869299
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 99.357, 112.812, 161.079 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.030 |
R-factor | 0.231 |
Rwork | 0.231 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | unliganded PDE4D2 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.100 |
High resolution limit [Å] | 2.030 | 2.030 |
Rmerge | 0.092 | 0.440 |
Number of reflections | 112573 | |
<I/σ(I)> | 11.1 | 3 |
Completeness [%] | 1.0 | 0.849 |
Redundancy | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.05 M HEPES (pH 7.5), 15% PEG3350, 25 % ethylene glycol, and 5% methanol at 4oC, VAPOR DIFFUSION, HANGING DROP, temperature 277K |