5EDI
human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5%
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 | 2012-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.999870 |
| Spacegroup name | H 3 |
| Unit cell lengths | 135.231, 135.231, 235.395 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.600 - 2.200 |
| R-factor | 0.1881 |
| Rwork | 0.186 |
| R-free | 0.23470 |
| 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 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.058 | 0.714 |
| Rmeas | 0.077 | 0.017 |
| Total number of observations | 474200 | |
| Number of reflections | 81492 | 1018 |
| <I/σ(I)> | 16.86 | 1.29 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.22 | 5.15 |
| 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 |
