5SHL
Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2,3-dimethyl-8-pyrrolidin-1-ylimidazo[1,2-b]pyridazine
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 | 2012-06-16 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999980 |
Spacegroup name | H 3 |
Unit cell lengths | 135.094, 135.094, 234.437 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.450 - 2.350 |
R-factor | 0.1784 |
Rwork | 0.175 |
R-free | 0.23740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.543 |
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] | 43.450 | 43.450 | 2.410 |
High resolution limit [Å] | 2.350 | 10.510 | 2.350 |
Rmerge | 0.075 | 0.015 | 1.494 |
Rmeas | 0.083 | 0.016 | 1.675 |
Total number of observations | 343371 | ||
Number of reflections | 66376 | 735 | 4884 |
<I/σ(I)> | 16.78 | 79.32 | 1.16 |
Completeness [%] | 99.9 | 98.8 | 99.9 |
Redundancy | 5.173 | 5.188 | 4.921 |
CC(1/2) | 0.999 | 1.000 | 0.463 |
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 |