5EDH
human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7%
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.999950 |
Spacegroup name | H 3 |
Unit cell lengths | 135.401, 135.401, 235.335 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.680 - 2.030 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.22660 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.680 | 2.130 |
High resolution limit [Å] | 2.030 | 2.030 |
Rmerge | 0.069 | 0.742 |
Rmeas | 0.084 | 0.018 |
Total number of observations | 548572 | |
Number of reflections | 103725 | 1173 |
<I/σ(I)> | 14.8 | 1.28 |
Completeness [%] | 99.8 | 99.6 |
Redundancy | 5.17 | 5.05 |
CC(1/2) | 0.999 | 1.000 |
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 |