5SKC
Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(1-propan-2-ylpyrazol-3-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 | 2008-09-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 136.690, 136.690, 236.140 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.870 - 2.600 |
R-factor | 0.2174 |
Rwork | 0.216 |
R-free | 0.24230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 0.890 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7 (19-MAR-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.870 | 43.870 | 2.660 |
High resolution limit [Å] | 2.590 | 11.580 | 2.590 |
Rmerge | 0.111 | 0.030 | 2.730 |
Rmeas | 0.125 | 0.034 | 3.066 |
Total number of observations | 247733 | ||
Number of reflections | 50904 | 560 | 3672 |
<I/σ(I)> | 10.08 | 37.03 | 0.62 |
Completeness [%] | 99.5 | 95.6 | 97.4 |
Redundancy | 4.867 | 4.604 | 4.875 |
CC(1/2) | 0.998 | 0.999 | 0.191 |
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 |