5SIF
Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2,5-difluorophenyl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one
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 | 1970-01-31 |
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 |