5EDE
human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A
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 | 2008-01-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 135.610, 135.610, 235.660 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.730 - 2.200 |
R-factor | 0.1864 |
Rwork | 0.183 |
R-free | 0.24160 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.740 | 2.120 | |
High resolution limit [Å] | 2.070 | 9.260 | 2.070 |
Rmerge | 0.126 | 0.021 | 1.499 |
Rmeas | 0.140 | 0.023 | 1.663 |
Total number of observations | 518088 | ||
Number of reflections | 98476 | 1084 | 7326 |
<I/σ(I)> | 9.01 | 29.38 | 1.13 |
Completeness [%] | 100.0 | 98.7 | 100 |
Redundancy | 5.26 | ||
CC(1/2) | 0.997 | 0.999 | 0.358 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M HEPES/NaOH pH 7.5, 30% PEG550MME, 50mM MgCl2 |