5SI3
Crystal Structure of human phosphodiesterase 10 in complex with 1-methyl-5-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylic acid
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 | 2009-09-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.978200 |
Spacegroup name | H 3 |
Unit cell lengths | 135.405, 135.405, 234.686 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.550 - 2.400 |
R-factor | 0.2 |
Rwork | 0.198 |
R-free | 0.23300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.299 |
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] | 43.550 | 43.550 | 2.460 |
High resolution limit [Å] | 2.400 | 10.730 | 2.400 |
Rmerge | 0.103 | 0.033 | 1.134 |
Rmeas | 0.121 | 0.039 | 1.367 |
Total number of observations | 216076 | ||
Number of reflections | 62276 | 699 | 4661 |
<I/σ(I)> | 9.32 | 30.15 | 1.06 |
Completeness [%] | 99.2 | 98.5 | 98.9 |
Redundancy | 3.47 | 3.652 | 3.018 |
CC(1/2) | 0.995 | 0.997 | 0.299 |
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 |