5SKM
Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-N,N-dimethyl-2-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethyl]quinazolin-4-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 | 2011-05-14 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 136.021, 136.021, 236.102 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.750 - 1.910 |
R-factor | 0.1817 |
Rwork | 0.180 |
R-free | 0.22130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.862 |
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] | 43.750 | 43.750 | 1.960 |
High resolution limit [Å] | 1.910 | 8.540 | 1.910 |
Rmerge | 0.071 | 0.023 | 1.529 |
Rmeas | 0.079 | 0.025 | 1.697 |
Total number of observations | 653256 | ||
Number of reflections | 126375 | 1394 | 9368 |
<I/σ(I)> | 10.79 | 47.79 | 1.08 |
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 5.21 | 5.496 | 5.311 |
CC(1/2) | 0.999 | 0.999 | 0.438 |
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 |