5SI7
Crystal Structure of human phosphodiesterase 10 in complex with 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.210, 135.210, 235.625 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.500 - 2.100 |
R-factor | 0.1926 |
Rwork | 0.191 |
R-free | 0.23330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.388 |
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] | 43.500 | 43.500 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.107 | 0.018 | 1.300 |
Rmeas | 0.124 | 0.021 | 1.519 |
Total number of observations | 360832 | ||
Number of reflections | 93183 | 1041 | 6912 |
<I/σ(I)> | 10.91 | 46.76 | 1.22 |
Completeness [%] | 99.3 | 98.8 | 99.7 |
Redundancy | 3.872 | 3.857 | 3.802 |
CC(1/2) | 0.997 | 0.999 | 0.360 |
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 |