5SJE
Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)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 | 2008-10-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.280, 135.280, 235.110 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.520 - 2.100 |
R-factor | 0.1913 |
Rwork | 0.189 |
R-free | 0.23240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.344 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.520 | 43.520 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.074 | 0.020 | 0.694 |
Rmeas | 0.089 | 0.024 | 0.852 |
Total number of observations | 265018 | ||
Number of reflections | 91663 | 972 | 6893 |
<I/σ(I)> | 10.37 | 34.89 | 1.53 |
Completeness [%] | 97.8 | 92.3 | 99.4 |
Redundancy | 2.891 | 3 | 2.76 |
CC(1/2) | 0.997 | 0.999 | 0.555 |
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 |