5SFY
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[(E)-2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-12 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999980 |
Spacegroup name | H 3 |
Unit cell lengths | 135.137, 135.137, 234.830 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.470 - 2.080 |
R-factor | 0.1844 |
Rwork | 0.182 |
R-free | 0.22490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.504 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.470 | 43.470 | 2.130 |
High resolution limit [Å] | 2.080 | 9.300 | 2.080 |
Rmerge | 0.081 | 0.018 | 1.310 |
Rmeas | 0.095 | 0.020 | 1.466 |
Total number of observations | 500419 | ||
Number of reflections | 95920 | 1077 | 7050 |
<I/σ(I)> | 12.48 | 64.45 | 1.22 |
Completeness [%] | 99.9 | 99.1 | 99.8 |
Redundancy | 5.21 | 5.354 | 4.982 |
CC(1/2) | 0.999 | 1.000 | 0.451 |
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 |