3KKT
Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9759 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 89.740, 89.740, 337.443 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 70.588 - 2.480 |
R-factor | 0.23757 |
Rwork | 0.235 |
R-free | 0.29473 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1XLZ chain A |
RMSD bond length | 0.007 |
RMSD bond angle | 1.071 |
Data reduction software | CrystalClear |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.588 | 2.540 |
High resolution limit [Å] | 2.475 | 2.480 |
Rmerge | 0.366 | |
Number of reflections | 29905 | |
<I/σ(I)> | 5.2 | 2.1 |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 6.2 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 1.2 M tri-Sodium citrate dihydrate, 0.1 M BisTris propane pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K |