5SGX
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
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 | 2013-02-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999970 |
Spacegroup name | H 3 |
Unit cell lengths | 135.599, 135.599, 235.562 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.720 - 1.930 |
R-factor | 0.1707 |
Rwork | 0.168 |
R-free | 0.21590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.760 |
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] | 43.720 | 43.720 | 1.980 |
High resolution limit [Å] | 1.930 | 8.630 | 1.930 |
Rmerge | 0.060 | 0.015 | 1.259 |
Rmeas | 0.067 | 0.016 | 1.401 |
Total number of observations | 631711 | ||
Number of reflections | 121432 | 1361 | 9058 |
<I/σ(I)> | 18 | 81.88 | 1.34 |
Completeness [%] | 100.0 | 99.3 | 99.9 |
Redundancy | 5.202 | 5.22 | 5.235 |
CC(1/2) | 0.999 | 1.000 | 0.480 |
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 |