5SKF
Crystal Structure of human phosphodiesterase 10 in complex with 3-[5-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile
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 | 135.050, 135.050, 234.400 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.070 - 2.100 |
R-factor | 0.1716 |
Rwork | 0.171 |
R-free | 0.18710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.004 |
RMSD bond angle | 1.225 |
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] | 39.070 | 39.070 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.118 | 0.042 | 1.349 |
Rmeas | 0.137 | 0.048 | 1.575 |
Total number of observations | 355209 | ||
Number of reflections | 92982 | 1022 | 6914 |
<I/σ(I)> | 7.74 | 23.95 | 1.01 |
Completeness [%] | 99.9 | 97.4 | 99.9 |
Redundancy | 3.82 | 3.729 | 3.786 |
CC(1/2) | 0.995 | 0.995 | 0.242 |
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 |