5SIY
Crystal Structure of human phosphodiesterase 10 in complex with 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
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 | 2013-05-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999960 |
Spacegroup name | H 3 |
Unit cell lengths | 134.911, 134.911, 236.562 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.410 - 2.030 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.22070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.772 |
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] | 43.410 | 43.410 | 2.080 |
High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
Rmerge | 0.078 | 0.021 | 1.235 |
Rmeas | 0.087 | 0.023 | 1.384 |
Total number of observations | 533648 | ||
Number of reflections | 103624 | 1157 | 7641 |
<I/σ(I)> | 13.29 | 49.49 | 1.27 |
Completeness [%] | 99.9 | 99.1 | 99.7 |
Redundancy | 5.15 | 5.354 | 4.893 |
CC(1/2) | 0.999 | 1.000 | 0.501 |
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 |