5SHV
Crystal Structure of human phosphodiesterase 10 in complex with 1-(6-fluoropyridin-2-yl)piperidin-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 | 2009-07-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.219, 135.219, 235.119 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.480 - 1.950 |
R-factor | 0.1999 |
Rwork | 0.198 |
R-free | 0.23370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.352 |
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] | 41.480 | 41.480 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.066 | 0.018 | 1.175 |
Rmeas | 0.077 | 0.022 | 1.396 |
Total number of observations | 445294 | ||
Number of reflections | 116167 | 1247 | 8167 |
<I/σ(I)> | 13.95 | 53.06 | 1.12 |
Completeness [%] | 99.4 | 95.6 | 94.6 |
Redundancy | 3.833 | 3.646 | 3.274 |
CC(1/2) | 0.999 | 0.999 | 0.373 |
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 |