5SJX
Crystal Structure of human phosphodiesterase 10 in complex with 2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
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 | 2008-02-29 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000700 |
Spacegroup name | H 3 |
Unit cell lengths | 135.650, 135.650, 235.910 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.770 - 2.060 |
R-factor | 0.1826 |
Rwork | 0.180 |
R-free | 0.23670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.014 |
RMSD bond angle | 1.950 |
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] | 43.780 | 43.770 | 2.110 |
High resolution limit [Å] | 2.060 | 9.210 | 2.060 |
Rmerge | 0.075 | 0.015 | 1.028 |
Rmeas | 0.087 | 0.017 | 1.216 |
Total number of observations | 375718 | ||
Number of reflections | 100026 | 1082 | 7397 |
<I/σ(I)> | 13.25 | 55.16 | 1.16 |
Completeness [%] | 99.9 | 97.7 | 99.9 |
Redundancy | 3.756 | 3.816 | 3.493 |
CC(1/2) | 0.998 | 1.000 | 0.390 |
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 |