5SJU
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-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 | PIXEL |
Collection date | 2011-05-07 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.633, 135.633, 235.654 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.630 - 1.970 |
R-factor | 0.1784 |
Rwork | 0.176 |
R-free | 0.21990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.011 |
RMSD bond angle | 1.736 |
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] | 43.630 | 43.630 | 2.020 |
High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
Rmerge | 0.074 | 0.017 | 1.457 |
Rmeas | 0.088 | 0.019 | 1.619 |
Total number of observations | 593469 | ||
Number of reflections | 114088 | 1272 | 8427 |
<I/σ(I)> | 11.76 | 60.27 | 1.11 |
Completeness [%] | 99.8 | 99.1 | 100 |
Redundancy | 5.19 | 5.252 | 5.275 |
CC(1/2) | 0.999 | 1.000 | 0.415 |
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 |