5SGV
Crystal Structure of human phosphodiesterase 10 in complex with 1-benzyl-3-(2-phenylpyrazol-3-yl)pyridazin-4-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 | CCD |
Collection date | 2009-03-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.008, 135.008, 234.849 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.460 - 2.000 |
R-factor | 0.1906 |
Rwork | 0.189 |
R-free | 0.22350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.337 |
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] | 41.430 | 41.460 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.073 | 0.017 | 0.995 |
Rmeas | 0.085 | 0.020 | 1.164 |
Total number of observations | 413851 | ||
Number of reflections | 107702 | 1181 | 8006 |
<I/σ(I)> | 13.17 | 53.54 | 1.33 |
Completeness [%] | 99.8 | 97.8 | 99.9 |
Redundancy | 3.843 | 3.802 | 3.749 |
CC(1/2) | 0.999 | 0.999 | 0.476 |
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 |