5SEW
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)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 | 2009-03-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | I 2 3 |
Unit cell lengths | 139.692, 139.692, 139.692 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.360 - 2.300 |
R-factor | 0.1885 |
Rwork | 0.186 |
R-free | 0.22920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.454 |
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] | 37.360 | 37.360 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.073 | 0.023 | 0.963 |
Rmeas | 0.081 | 0.026 | 1.093 |
Total number of observations | 105205 | ||
Number of reflections | 20177 | 244 | 1472 |
<I/σ(I)> | 14.74 | 50.88 | 1.44 |
Completeness [%] | 99.4 | 93.8 | 97.8 |
Redundancy | 5.214 | 5.316 | 4.355 |
CC(1/2) | 0.999 | 0.999 | 0.568 |
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 |