5SJF
Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-quinolin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]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 | 2018-07-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 136.770, 136.770, 236.650 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.950 - 2.050 |
R-factor | 0.1894 |
Rwork | 0.188 |
R-free | 0.22740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.387 |
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] | 43.950 | 43.950 | 2.100 |
High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
Rmerge | 0.053 | 0.017 | 1.204 |
Rmeas | 0.062 | 0.020 | 1.411 |
Total number of observations | 376667 | ||
Number of reflections | 98750 | 1093 | 5164 |
<I/σ(I)> | 14.87 | 46.71 | 1.07 |
Completeness [%] | 95.3 | 94.5 | 66.4 |
Redundancy | 3.814 | 3.601 | 3.569 |
CC(1/2) | 0.999 | 0.999 | 0.366 |
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 |