5SE0
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-(2-hydroxyethyl)-5-pyridin-2-ylpyrazol-3-yl]-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 | 2009-07-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.505, 135.505, 236.098 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.590 - 2.010 |
R-factor | 0.1948 |
Rwork | 0.193 |
R-free | 0.22640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.332 |
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] | 43.590 | 43.590 | 2.060 |
High resolution limit [Å] | 2.010 | 8.990 | 2.010 |
Rmerge | 0.093 | 0.041 | 0.984 |
Rmeas | 0.109 | 0.048 | 1.178 |
Total number of observations | 387678 | ||
Number of reflections | 107092 | 1183 | 7937 |
<I/σ(I)> | 8.38 | 23.31 | 1.18 |
Completeness [%] | 99.5 | 97.8 | 99.3 |
Redundancy | 3.62 | 3.532 | 3.225 |
CC(1/2) | 0.996 | 0.996 | 0.406 |
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 |