5SFI
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
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 | 2012-09-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000040 |
Spacegroup name | H 3 |
Unit cell lengths | 135.227, 135.227, 235.509 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.700 - 2.010 |
R-factor | 0.1728 |
Rwork | 0.170 |
R-free | 0.22810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.015 |
RMSD bond angle | 1.945 |
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] | 43.700 | 43.700 | 2.060 |
High resolution limit [Å] | 2.010 | 8.990 | 2.010 |
Rmerge | 0.087 | 0.019 | 1.438 |
Rmeas | 0.096 | 0.021 | 1.597 |
Total number of observations | 552196 | ||
Number of reflections | 105967 | 1185 | 7739 |
<I/σ(I)> | 13.53 | 59.52 | 1.18 |
Completeness [%] | 99.2 | 98.3 | 98.5 |
Redundancy | 5.211 | 5.217 | 5.258 |
CC(1/2) | 0.999 | 1.000 | 0.434 |
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 |