5SIR
Crystal Structure of human phosphodiesterase 10 in complex with 3,6-dimethyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyridine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-20 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 136.063, 136.063, 236.111 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.770 - 2.500 |
R-factor | 0.1877 |
Rwork | 0.186 |
R-free | 0.22160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.331 |
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] | 43.770 | 43.770 | 2.570 |
High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
Rmerge | 0.172 | 0.079 | 1.111 |
Rmeas | 0.185 | 0.086 | 1.222 |
Total number of observations | 202679 | ||
Number of reflections | 29390 | 367 | 2166 |
<I/σ(I)> | 7.74 | 16.14 | 1.45 |
Completeness [%] | 100.0 | 97.6 | 100 |
Redundancy | 6.896 | 6.518 | 5.806 |
CC(1/2) | 0.993 | 0.993 | 0.416 |
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 |