5SJR
Crystal Structure of human phosphodiesterase 10 in complex with (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic 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 | 2008-04-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.360, 135.360, 235.790 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.770 - 2.100 |
R-factor | 0.212 |
Rwork | 0.209 |
R-free | 0.26330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.598 |
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 | 43.770 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.139 | 0.050 | 1.909 |
Rmeas | 0.154 | 0.055 | 2.100 |
Total number of observations | 527010 | ||
Number of reflections | 93936 | 1019 | 6962 |
<I/σ(I)> | 7.33 | 21.09 | 0.89 |
Completeness [%] | 99.9 | 96.6 | 100 |
Redundancy | 5.61 | 5.357 | 5.738 |
CC(1/2) | 0.996 | 0.996 | 0.372 |
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 |