3HMV
Catalytic domain of human phosphodiesterase 4B2B in complex with a tetrahydrobenzothiophene inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-12-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 41 |
| Unit cell lengths | 57.309, 57.309, 251.718 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.230 |
| R-factor | 0.176 |
| Rwork | 0.173 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IF0J |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.521 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.870 | 2.350 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.086 | 0.520 |
| Total number of observations | 31807 | |
| Number of reflections | 39211 | |
| <I/σ(I)> | 12.8 | 3 |
| Completeness [%] | 99.7 | 99.4 |
| Redundancy | 5.5 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 277 | 18% PEG4000, 18% Glycerol, 0.08M MES, pH6.8, 0.45M NaCl, 0.15M MgCl2, 0.05M Na Acetate, 0.05M Mg Acetate, 0.025M Ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
