5SKJ
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
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 | 2009-09-19 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 134.860, 134.860, 234.457 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.380 - 2.740 |
R-factor | 0.1701 |
Rwork | 0.166 |
R-free | 0.24890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.764 |
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] | 43.380 | 43.380 | 2.810 |
High resolution limit [Å] | 2.740 | 12.250 | 2.740 |
Rmerge | 0.137 | 0.025 | 1.085 |
Rmeas | 0.160 | 0.030 | 1.258 |
Total number of observations | 162862 | ||
Number of reflections | 41711 | 447 | 3121 |
<I/σ(I)> | 9.4 | 41.14 | 1.2 |
Completeness [%] | 99.8 | 97.8 | 100 |
Redundancy | 3.905 | 3.828 | 3.902 |
CC(1/2) | 0.993 | 0.999 | 0.451 |
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 |