5SHE
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(c(nc2c1cc(cc2)N)C)C, micromolar IC50=15.581033
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-11-20 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 134.948, 134.948, 234.733 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.410 - 2.190 |
R-factor | 0.1892 |
Rwork | 0.186 |
R-free | 0.24170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.011 |
RMSD bond angle | 1.756 |
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] | 43.410 | 43.410 | 2.250 |
High resolution limit [Å] | 2.190 | 9.790 | 2.190 |
Rmerge | 0.102 | 0.040 | 1.263 |
Rmeas | 0.114 | 0.045 | 1.402 |
Total number of observations | 425897 | ||
Number of reflections | 82017 | 912 | 6100 |
<I/σ(I)> | 10.47 | 34.55 | 1.25 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 5.193 | 4.878 | 5.307 |
CC(1/2) | 0.997 | 0.998 | 0.437 |
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 |