5SK4
Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]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 | 2009-04-14 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.407, 135.407, 235.581 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.020 - 2.000 |
R-factor | 0.1863 |
Rwork | 0.184 |
R-free | 0.22370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.314 |
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] | 34.990 | 35.020 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.063 | 0.021 | 1.129 |
Rmeas | 0.073 | 0.025 | 1.320 |
Total number of observations | 418614 | ||
Number of reflections | 108592 | 1117 | 8070 |
<I/σ(I)> | 13.31 | 45.21 | 1.24 |
Completeness [%] | 99.8 | 92.1 | 99.8 |
Redundancy | 3.855 | 3.509 | 3.789 |
CC(1/2) | 0.999 | 0.999 | 0.418 |
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 |