5SHY
Crystal Structure of human phosphodiesterase 10 in complex with [8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-pyridin-3-yl-1,7-naphthyridin-2-yl]methanol
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 | 2009-04-28 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | I 2 3 |
Unit cell lengths | 142.080, 142.080, 142.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.930 - 2.300 |
R-factor | 0.196 |
Rwork | 0.193 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.425 |
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] | 44.930 | 44.930 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.107 | 0.024 | 1.540 |
Rmeas | 0.113 | 0.026 | 1.673 |
Total number of observations | 218917 | ||
Number of reflections | 21319 | 257 | 1588 |
<I/σ(I)> | 14.51 | 50.61 | 1.41 |
Completeness [%] | 99.8 | 95.9 | 99.7 |
Redundancy | 10.269 | 9.844 | 6.416 |
CC(1/2) | 0.999 | 0.999 | 0.493 |
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 |