5SFA
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-N-(oxolan-3-yl)pyrazine-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 | 2011-05-03 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 134.748, 134.748, 234.145 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.340 - 2.320 |
R-factor | 0.1778 |
Rwork | 0.175 |
R-free | 0.22690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.496 |
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] | 43.340 | 43.340 | 2.380 |
High resolution limit [Å] | 2.320 | 10.380 | 2.320 |
Rmerge | 0.088 | 0.027 | 1.128 |
Rmeas | 0.098 | 0.031 | 1.260 |
Total number of observations | 352902 | ||
Number of reflections | 68524 | 756 | 5080 |
<I/σ(I)> | 10.18 | 42.12 | 1.38 |
Completeness [%] | 99.8 | 98.7 | 99.8 |
Redundancy | 5.16 | 5.061 | 5.041 |
CC(1/2) | 0.998 | 0.999 | 0.569 |
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 |