5SKP
Crystal Structure of human phosphodiesterase 10 in complex with [4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[2,3-c]pyrazol-5-yl)methanone
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 | 2008-01-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 135.910, 135.910, 236.750 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.940 - 2.000 |
R-factor | 0.1806 |
Rwork | 0.178 |
R-free | 0.23010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.874 |
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] | 43.930 | 43.940 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.061 | 0.016 | 0.910 |
Rmeas | 0.075 | 0.019 | 1.138 |
Total number of observations | 315189 | ||
Number of reflections | 109785 | 1202 | 8112 |
<I/σ(I)> | 12.44 | 44.3 | 1.22 |
Completeness [%] | 99.6 | 96.6 | 99.5 |
Redundancy | 2.871 | 2.81 | 2.761 |
CC(1/2) | 0.998 | 0.999 | 0.432 |
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 |