5SIJ
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[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 | 2010-05-07 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 135.711, 135.711, 235.600 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.740 - 2.550 |
R-factor | 0.1779 |
Rwork | 0.175 |
R-free | 0.24270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.724 |
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] | 43.740 | 43.740 | 2.620 |
High resolution limit [Å] | 2.550 | 11.400 | 2.550 |
Rmerge | 0.094 | 0.033 | 1.442 |
Rmeas | 0.104 | 0.037 | 1.601 |
Total number of observations | 272272 | ||
Number of reflections | 52619 | 581 | 3902 |
<I/σ(I)> | 11.13 | 35.3 | 1.15 |
Completeness [%] | 99.8 | 98 | 99.8 |
Redundancy | 5.174 | 4.842 | 5.338 |
CC(1/2) | 0.998 | 0.999 | 0.408 |
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 |