5SIQ
Crystal Structure of human phosphodiesterase 10 in complex with 2-ethyl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoxaline
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 | 2008-01-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 136.140, 136.140, 235.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.550 - 1.970 |
R-factor | 0.1791 |
Rwork | 0.177 |
R-free | 0.22360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.815 |
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] | 35.520 | 35.550 | 2.020 |
High resolution limit [Å] | 1.970 | 8.820 | 1.970 |
Rmerge | 0.048 | 0.013 | 0.719 |
Rmeas | 0.060 | 0.016 | 0.904 |
Total number of observations | 323193 | ||
Number of reflections | 113783 | 1193 | 8120 |
<I/σ(I)> | 13.85 | 46.31 | 1.31 |
Completeness [%] | 99.2 | 92.7 | 95.7 |
Redundancy | 2.84 | 2.806 | 2.544 |
CC(1/2) | 0.999 | 1.000 | 0.571 |
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 |