5SK0
Crystal Structure of human phosphodiesterase 10 in complex with N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-pyridin-4-ylpyrazole-3-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 | 2010-02-02 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 136.679, 136.679, 236.402 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.910 - 2.020 |
R-factor | 0.1631 |
Rwork | 0.162 |
R-free | 0.18680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.017 |
RMSD bond angle | 2.094 |
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] | 43.910 | 43.910 | 2.070 |
High resolution limit [Å] | 2.020 | 9.030 | 2.020 |
Rmerge | 0.103 | 0.048 | 1.582 |
Rmeas | 0.110 | 0.052 | 1.698 |
Total number of observations | 841544 | ||
Number of reflections | 107999 | 1201 | 8025 |
<I/σ(I)> | 12.19 | 31.81 | 1.38 |
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 7.792 | 7.919 | 7.572 |
CC(1/2) | 0.998 | 0.998 | 0.432 |
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 |