5SIF
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3cc(ccc3F)F)c4cc(ccc4)[S](=O)(=O)C, micromolar IC50=0.049318
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 | 2009-02-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 135.135, 135.135, 235.085 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.450 - 2.200 |
| R-factor | 0.1841 |
| Rwork | 0.182 |
| R-free | 0.23090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse model |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.412 |
| 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] | 41.470 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.096 | 0.372 |
| Number of reflections | 76856 | |
| <I/σ(I)> | 7.97 | 1.39 |
| Completeness [%] | 94.5 | 87.7 |
| Redundancy | 0.95 | 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 |
