5SJ1
Crystal Structure of human phosphodiesterase 10 in complex with 7-[(3,5-dimethyl-4-propan-2-yloxypyridin-2-yl)methylsulfinyl]-6H-imidazo[4,5-g][1,3]benzothiazole
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 | 2010-09-20 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.040, 135.040, 235.140 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.440 - 2.160 |
R-factor | 0.1937 |
Rwork | 0.192 |
R-free | 0.23640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.438 |
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] | 43.440 | 43.440 | 2.220 |
High resolution limit [Å] | 2.160 | 9.660 | 2.160 |
Rmerge | 0.142 | 0.029 | 1.459 |
Rmeas | 0.158 | 0.033 | 1.622 |
Total number of observations | 444217 | ||
Number of reflections | 85722 | 944 | 6359 |
<I/σ(I)> | 11.06 | 41.33 | 1.14 |
Completeness [%] | 99.9 | 98.6 | 100 |
Redundancy | 5.182 | 4.853 | 5.283 |
CC(1/2) | 0.996 | 0.999 | 0.373 |
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 |