2QYN
Crystal structure of PDE4D2 in complex with inhibitor NPV
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-02-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.100, 80.626, 163.315 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.570 |
Rwork | 0.225 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | unliganded PDE4D |
RMSD bond length | 0.005 |
RMSD bond angle | 1.040 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.630 |
High resolution limit [Å] | 1.570 | 1.570 |
Rmerge | 0.054 | 0.380 |
Number of reflections | 103916 | |
<I/σ(I)> | 16.1 | 2.4 |
Completeness [%] | 96.4 | 72 |
Redundancy | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 18% PEG3350, 0.1 HEPES pH 7.5, 30% ethylene glycol, 10% isopropanol, 200 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |