5SF6
Crystal Structure of human phosphodiesterase 10 in complex with 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-N-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine
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 | 2012-08-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999970 |
Spacegroup name | H 3 |
Unit cell lengths | 135.472, 135.472, 234.997 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.630 - 2.030 |
R-factor | 0.1818 |
Rwork | 0.179 |
R-free | 0.23240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.015 |
RMSD bond angle | 1.983 |
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] | 43.630 | 43.630 | 2.080 |
High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
Rmerge | 0.092 | 0.023 | 1.567 |
Rmeas | 0.103 | 0.026 | 1.757 |
Total number of observations | 541220 | ||
Number of reflections | 103875 | 1159 | 7664 |
<I/σ(I)> | 13.92 | 73.15 | 1.1 |
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 5.21 | 5.382 | 4.913 |
CC(1/2) | 0.999 | 0.999 | 0.392 |
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 |