5SKH
Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(3-fluorophenyl)pyrazol-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 | 2008-10-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.110, 135.110, 234.430 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.380 - 2.100 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.23680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.421 |
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] | 41.380 | 41.380 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.094 | 0.020 | 1.167 |
Rmeas | 0.117 | 0.025 | 1.455 |
Total number of observations | 267111 | ||
Number of reflections | 92682 | 1000 | 6881 |
<I/σ(I)> | 9.27 | 40.34 | 0.99 |
Completeness [%] | 99.5 | 95.3 | 99.4 |
Redundancy | 2.882 | 2.858 | 2.82 |
CC(1/2) | 0.996 | 0.999 | 0.276 |
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 |