5SGM
Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-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 | CCD |
Collection date | 2009-02-09 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.001500 |
Spacegroup name | I 2 3 |
Unit cell lengths | 141.457, 141.457, 141.457 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.730 - 2.200 |
R-factor | 0.1924 |
Rwork | 0.190 |
R-free | 0.23100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.349 |
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] | 44.730 | 44.730 | 2.260 |
High resolution limit [Å] | 2.200 | 9.840 | 2.200 |
Rmerge | 0.127 | 0.025 | 0.767 |
Rmeas | 0.139 | 0.027 | 0.845 |
Total number of observations | 146588 | ||
Number of reflections | 23945 | 300 | 1706 |
<I/σ(I)> | 11.21 | 43.18 | 2.44 |
Completeness [%] | 99.6 | 97.1 | 97.9 |
Redundancy | 6.122 | 5.52 | 5.717 |
CC(1/2) | 0.997 | 0.999 | 0.737 |
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 |