5SHS
Crystal Structure of human phosphodiesterase 10 in complex with 3-(naphthalen-1-ylmethyl)-7-piperidin-1-yltriazolo[4,5-d]pyrimidine
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 | 135.350, 135.350, 235.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.770 - 2.300 |
R-factor | 0.1665 |
Rwork | 0.163 |
R-free | 0.23250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.017 |
RMSD bond angle | 2.230 |
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] | 43.750 | 43.770 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.092 | 0.019 | 0.986 |
Rmeas | 0.107 | 0.022 | 1.147 |
Total number of observations | 270612 | ||
Number of reflections | 71486 | 788 | 5305 |
<I/σ(I)> | 10.66 | 36.64 | 1.37 |
Completeness [%] | 99.9 | 98.5 | 99.9 |
Redundancy | 3.786 | 3.85 | 3.828 |
CC(1/2) | 0.997 | 1.000 | 0.545 |
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 |