5SFZ
Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea
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 | 2009-06-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.195, 135.195, 234.845 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.490 - 2.160 |
R-factor | 0.1927 |
Rwork | 0.191 |
R-free | 0.23490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.417 |
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] | 43.490 | 43.490 | 2.220 |
High resolution limit [Å] | 2.160 | 9.660 | 2.160 |
Rmerge | 0.104 | 0.025 | 1.073 |
Rmeas | 0.118 | 0.029 | 1.225 |
Total number of observations | 378894 | ||
Number of reflections | 85791 | 940 | 6378 |
<I/σ(I)> | 10.67 | 40.13 | 1.37 |
Completeness [%] | 99.9 | 97.8 | 100 |
Redundancy | 4.416 | 4.353 | 4.331 |
CC(1/2) | 0.997 | 0.999 | 0.444 |
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 |