5SKA
Crystal Structure of human phosphodiesterase 10 in complex with 7-[(4-ethoxy-5-methylpyridin-2-yl)methylsulfanyl]-6H-imidazo[4,5-g][1,3]benzothiazole
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 | 2010-09-18 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.148, 135.148, 235.062 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.620 - 2.210 |
R-factor | 0.1938 |
Rwork | 0.191 |
R-free | 0.24180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.437 |
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] | 43.620 | 43.620 | 2.270 |
High resolution limit [Å] | 2.210 | 9.880 | 2.210 |
Rmerge | 0.142 | 0.037 | 1.435 |
Rmeas | 0.158 | 0.042 | 1.602 |
Total number of observations | 410669 | ||
Number of reflections | 80114 | 902 | 5911 |
<I/σ(I)> | 10.15 | 33.17 | 1.1 |
Completeness [%] | 99.9 | 98.7 | 100 |
Redundancy | 5.126 | 4.867 | 5.079 |
CC(1/2) | 0.995 | 0.998 | 0.351 |
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 |