5SG7
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1=C(C(=O)C=CN1c2cccc(c2)C(F)(F)F)c3ccnn3c4c(cccc4)F, micromolar IC50=0.07
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-05-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 136.348, 136.348, 236.151 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.740 - 2.300 |
| R-factor | 0.1753 |
| Rwork | 0.172 |
| R-free | 0.22980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.750 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.086 | 0.395 |
| Number of reflections | 69608 | |
| <I/σ(I)> | 7.15 | 1.47 |
| Completeness [%] | 95.7 | 80 |
| Redundancy | 2.21 | 1.26 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2 |
