5SF2
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(3-oxo-1,2-dihydroisoindol-5-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 | 2022-01-13 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00000 |
Spacegroup name | I 2 3 |
Unit cell lengths | 142.090, 142.090, 142.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.930 - 2.020 |
R-factor | 0.1971 |
Rwork | 0.195 |
R-free | 0.22920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.328 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.930 | 44.930 | 2.070 |
High resolution limit [Å] | 2.020 | 9.030 | 2.020 |
Rmerge | 0.089 | 0.019 | 2.244 |
Rmeas | 0.098 | 0.021 | 2.462 |
Total number of observations | 185961 | ||
Number of reflections | 31333 | 379 | 2295 |
<I/σ(I)> | 12.48 | 51.08 | 0.77 |
Completeness [%] | 99.9 | 96.7 | 99.9 |
Redundancy | 5.935 | 5.504 | 5.982 |
CC(1/2) | 0.999 | 1.000 | 0.331 |
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 |