5SHU
Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3,5,6,7-tetrahydropyrrolo[3,2-f]benzimidazole
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 | 2010-09-18 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.672, 135.672, 235.693 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.640 - 1.980 |
R-factor | 0.1899 |
Rwork | 0.188 |
R-free | 0.22120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.286 |
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] | 43.640 | 43.640 | 2.030 |
High resolution limit [Å] | 1.980 | 8.850 | 1.980 |
Rmerge | 0.070 | 0.023 | 1.030 |
Rmeas | 0.078 | 0.026 | 1.147 |
Total number of observations | 589138 | ||
Number of reflections | 112599 | 1270 | 8347 |
<I/σ(I)> | 16.35 | 57.62 | 1.61 |
Completeness [%] | 99.9 | 99.3 | 100 |
Redundancy | 5.232 | 5.05 | 5.21 |
CC(1/2) | 0.999 | 0.999 | 0.600 |
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 |