5SHF
Crystal Structure of human phosphodiesterase 10 in complex with 3,6-dimethyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyridine-2-carboxamide
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 | 2009-12-05 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 136.132, 136.132, 235.418 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.730 - 2.280 |
R-factor | 0.1766 |
Rwork | 0.174 |
R-free | 0.22250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.433 |
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] | 43.730 | 43.730 | 2.340 |
High resolution limit [Å] | 2.280 | 10.200 | 2.280 |
Rmerge | 0.075 | 0.017 | 1.033 |
Rmeas | 0.087 | 0.020 | 1.202 |
Total number of observations | 287724 | ||
Number of reflections | 73972 | 817 | 5491 |
<I/σ(I)> | 13.18 | 51.61 | 1.35 |
Completeness [%] | 99.7 | 97.4 | 99.6 |
Redundancy | 3.89 | 3.796 | 3.859 |
CC(1/2) | 0.998 | 0.999 | 0.506 |
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 |