5SJG
Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methylimidazol-4-yl]pyrrolidin-2-one
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 | 2013-02-16 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999940 |
Spacegroup name | H 3 |
Unit cell lengths | 135.482, 135.482, 235.361 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.580 - 1.970 |
R-factor | 0.1784 |
Rwork | 0.176 |
R-free | 0.22420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.745 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.580 | 43.580 | 2.020 |
High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
Rmerge | 0.070 | 0.018 | 1.096 |
Rmeas | 0.078 | 0.020 | 1.228 |
Total number of observations | 578327 | ||
Number of reflections | 113690 | 1274 | 8414 |
<I/σ(I)> | 16.16 | 63.14 | 1.51 |
Completeness [%] | 99.8 | 99.3 | 99.9 |
Redundancy | 5.087 | 5.377 | 4.949 |
CC(1/2) | 0.999 | 0.999 | 0.581 |
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 |