5SH4
Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
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 | 2010-09-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.463, 135.463, 235.433 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.570 - 2.220 |
R-factor | 0.1974 |
Rwork | 0.195 |
R-free | 0.24530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.462 |
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] | 43.570 | 43.570 | 2.280 |
High resolution limit [Å] | 2.220 | 9.930 | 2.220 |
Rmerge | 0.155 | 0.044 | 1.387 |
Rmeas | 0.173 | 0.049 | 1.539 |
Total number of observations | 414074 | ||
Number of reflections | 79553 | 893 | 5900 |
<I/σ(I)> | 8.99 | 27.67 | 1.23 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 5.205 | 5.327 | 5.379 |
CC(1/2) | 0.994 | 0.997 | 0.352 |
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 |