5SKQ
Crystal Structure of human phosphodiesterase 10 in complex with N-ethyl-6-(4-fluorophenyl)sulfanyl-N-methyl-9H-purin-2-amine
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 | 2008-01-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 135.500, 135.500, 235.070 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.640 - 2.000 |
R-factor | 0.1719 |
Rwork | 0.169 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.715 |
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] | 43.640 | 43.640 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.049 | 0.013 | 0.807 |
Rmeas | 0.063 | 0.017 | 1.054 |
Total number of observations | 154832 | ||
Number of reflections | 90225 | 744 | 7142 |
<I/σ(I)> | 11.08 | 53.4 | 1.05 |
Completeness [%] | 82.9 | 61.4 | 87.8 |
Redundancy | 1.716 | 2.203 | 1.561 |
CC(1/2) | 0.999 | 0.999 | 0.488 |
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 |