5SH9
Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[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 | 2012-11-30 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999980 |
Spacegroup name | H 3 |
Unit cell lengths | 135.479, 135.479, 236.023 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.580 - 2.060 |
R-factor | 0.1741 |
Rwork | 0.172 |
R-free | 0.22330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.796 |
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] | 43.580 | 43.580 | 2.110 |
High resolution limit [Å] | 2.060 | 9.210 | 2.060 |
Rmerge | 0.073 | 0.016 | 1.255 |
Rmeas | 0.081 | 0.018 | 1.395 |
Total number of observations | 519323 | ||
Number of reflections | 99836 | 1097 | 7396 |
<I/σ(I)> | 16.34 | 71.75 | 1.38 |
Completeness [%] | 99.9 | 99.2 | 99.9 |
Redundancy | 5.202 | 5.079 | 5.247 |
CC(1/2) | 0.999 | 1.000 | 0.505 |
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 |