5SHM
Crystal Structure of human phosphodiesterase 10 in complex with N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-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 | PIXEL |
Collection date | 2011-02-18 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.246, 135.246, 235.217 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.650 - 2.260 |
R-factor | 0.1887 |
Rwork | 0.186 |
R-free | 0.23640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.480 |
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] | 43.650 | 43.650 | 2.320 |
High resolution limit [Å] | 2.260 | 10.110 | 2.260 |
Rmerge | 0.113 | 0.038 | 1.480 |
Rmeas | 0.128 | 0.043 | 1.654 |
Total number of observations | 386235 | ||
Number of reflections | 75096 | 834 | 5551 |
<I/σ(I)> | 8.13 | 32.61 | 1.1 |
Completeness [%] | 99.9 | 98.5 | 99.9 |
Redundancy | 5.11 | 4.905 | 5.018 |
CC(1/2) | 0.997 | 0.998 | 0.356 |
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 |