5SHO
Crystal Structure of human phosphodiesterase 10 in complex with 4-N-cyclopropyl-2-methyl-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide
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 | 2009-02-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | I 2 3 |
Unit cell lengths | 141.058, 141.058, 141.058 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.730 - 1.900 |
R-factor | 0.1807 |
Rwork | 0.179 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.363 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.700 | 37.730 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.081 | 0.026 | 1.185 |
Rmeas | 0.087 | 0.028 | 1.322 |
Total number of observations | 259212 | ||
Number of reflections | 36540 | 448 | 2487 |
<I/σ(I)> | 15.42 | 50.11 | 1.28 |
Completeness [%] | 99.3 | 97.6 | 92.5 |
Redundancy | 7.094 | 6.759 | 4.877 |
CC(1/2) | 0.999 | 0.999 | 0.475 |
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 |