5SFE
Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,4-N,2-trimethylpyrazole-3,4-dicarboxamide
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 | 2011-04-09 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.850, 135.850, 235.666 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.750 - 1.860 |
R-factor | 0.1806 |
Rwork | 0.179 |
R-free | 0.22060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.778 |
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 | 1.910 |
High resolution limit [Å] | 1.860 | 8.320 | 1.860 |
Rmerge | 0.053 | 0.018 | 1.472 |
Rmeas | 0.060 | 0.021 | 1.635 |
Total number of observations | 706215 | ||
Number of reflections | 136135 | 1527 | 10051 |
<I/σ(I)> | 15.21 | 71.32 | 1.12 |
Completeness [%] | 99.9 | 99.3 | 99.9 |
Redundancy | 5.19 | 5.177 | 5.268 |
CC(1/2) | 0.999 | 0.999 | 0.457 |
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 |